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Pentanoicacid, 4-cyano-4-[(phenylthioxomethyl)thio]-
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Name

Pentanoicacid, 4-cyano-4-[(phenylthioxomethyl)thio]-

 EINECS N/A
CAS No. 201611-92-9 Density 1.309 g/cm3
PSA 118.48000 LogP 3.24238
Solubility N/A Melting Point 94-98°C
Formula C13H13NO2S2 Boiling Point 473.01 °C at 760 mmHg
Molecular Weight 279.384 Flash Point 239.868 °C
Transport Information N/A Appearance N/A
Safety 36/37 Risk Codes 43
Molecular Structure Molecular Structure of 201611-92-9 (4-CYANO-4-(THIOBENZOYLTHIO)PENTANOIC ACID) Hazard Symbols Xi
Synonyms

4-(4-Cyanopentanoicacid) dithiobenzoate;4-Cyano-4-(thiobenzoylthio)pentanoic acid;4-Cyano-4-[(thiobenzoyl)sulfanyl]pentanoic acid;6-Phenyl-6-thioxo-5-thia-4-cyano-4-methylhexanoic acid;

Article Data 21

Pentanoicacid, 4-cyano-4-[(phenylthioxomethyl)thio]- Synthetic route

5873-93-8

bis(thiobenzoyl) disulfide

2638-94-0

4,4'-dicyano-4,4'-azo-di-valeric acid

201611-92-9

4-cyano-4-(thiobenzoylthio)pentanoic acid

Conditions
ConditionsYield
In ethyl acetate at 85℃; for 12h; Inert atmosphere;75%
In ethyl acetate for 18h; Heating;68%
In ethyl acetate Reflux;65%
2638-94-0

4,4'-dicyano-4,4'-azo-di-valeric acid

201611-92-9

4-cyano-4-(thiobenzoylthio)pentanoic acid

Conditions
ConditionsYield
With pyrrol-N-thiocarbonyl disulfides In ethyl acetate for 20h;59%
Multi-step reaction with 3 steps
1: oxalyl dichloride; N,N-dimethyl-formamide / dichloromethane / 3 h / 20 °C
2: N-ethyl-N,N-diisopropylamine / dichloromethane / 20 °C / Inert atmosphere
3: ethyl acetate / 20 h / 80 °C / Inert atmosphere
View Scheme
polymer, obtained by reversible addition fragmentation chain-transfer; monomer(s): 4-cyanopentanoic acid dithiobenzoate

polymer, obtained by reversible addition fragmentation chain-transfer; monomer(s): 4-cyanopentanoic acid dithiobenzoate

2638-94-0

4,4'-dicyano-4,4'-azo-di-valeric acid

A

polymer, Mn (SEC) = 23500, PDI (SEC) = 1.05; monomer(s): 4-cyanopentanoic acid dithiobenzoate; 4,4'-azobis(4-cyanopentanoic acid)

polymer, Mn (SEC) = 23500, PDI (SEC) = 1.05; monomer(s): 4-cyanopentanoic acid dithiobenzoate; 4,4'-azobis(4-cyanopentanoic acid)

B

201611-92-9

4-cyano-4-(thiobenzoylthio)pentanoic acid

Conditions
ConditionsYield
In methanol at 80℃; for 3h;A 82%
B n/a
121-68-6

dithiobenzoic acid

2638-94-0

4,4'-dicyano-4,4'-azo-di-valeric acid

201611-92-9

4-cyano-4-(thiobenzoylthio)pentanoic acid

Conditions
ConditionsYield
Stage #1: dithiobenzoic acid With iodine; dimethyl sulfoxide In ethyl acetate for 10h;
Stage #2: 4,4'-dicyano-4,4'-azo-di-valeric acid In ethyl acetate for 18h; Heating;		44%
100-44-7

benzyl chloride

201611-92-9

4-cyano-4-(thiobenzoylthio)pentanoic acid

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1.1: sodium methylate; sulfur / methanol / 10 h / Inert atmosphere; Reflux
2.1: sodium hydroxide / water
2.2: 1 h
3.1: ethyl acetate / 18 h / Reflux
View Scheme
Multi-step reaction with 3 steps
1: sodium; sulfur / methanol / 10.25 h / 65 °C
2: iodine / dimethyl sulfoxide; ethyl acetate / 20 °C / Darkness
3: ethyl acetate / 16 h / 77 °C
View Scheme
Multi-step reaction with 3 steps
1: sulfur; sodium methylate / methanol / 10 h / Reflux; Inert atmosphere
2: potassium hexacyanoferrate (III) / 1 h
3: ethyl acetate / 18 h / Reflux
View Scheme
3682-36-8

dithiobenzoic acid sodium salt

201611-92-9

4-cyano-4-(thiobenzoylthio)pentanoic acid

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: potassium ferricyanide / H2O / 1 h / 20 °C
2: ethyl acetate / 28.5 h / 70 °C
View Scheme
Multi-step reaction with 2 steps
1: potassium hexacyanoferrate (III) / 1 h
2: ethyl acetate / 18 h / Reflux
View Scheme
100-44-7

benzyl chloride

N,N-diethyl-glycine-<4-hydroxy-anilide>

N,N-diethyl-glycine-<4-hydroxy-anilide>

201611-92-9

4-cyano-4-(thiobenzoylthio)pentanoic acid

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1: sulfur; MeONa / methanol / 10 h / 70 °C
2: potassium ferricyanide / H2O / 1 h / 20 °C
3: ethyl acetate / 28.5 h / 70 °C
View Scheme
121-68-6

dithiobenzoic acid

201611-92-9

4-cyano-4-(thiobenzoylthio)pentanoic acid

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: iodine; dimethyl sulfoxide / ethanol / 2 h / 20 °C
2: ethyl acetate / 20 h / 80 °C / Inert atmosphere
View Scheme
Multi-step reaction with 2 steps
1.1: sodium hydroxide / water
1.2: 1 h
2.1: ethyl acetate / 18 h / Reflux
View Scheme
Multi-step reaction with 2 steps
1: iodine / dimethyl sulfoxide; ethyl acetate / 20 °C / Darkness
2: ethyl acetate / 16 h / 77 °C
View Scheme
5873-93-8

bis(thiobenzoyl) disulfide

1268268-75-2

C48H54N10O6

201611-92-9

4-cyano-4-(thiobenzoylthio)pentanoic acid

Conditions
ConditionsYield
In ethyl acetate at 80℃; for 20h; Inert atmosphere;34%

bis(dithiobenzoyl) disulfide

2638-94-0

4,4'-dicyano-4,4'-azo-di-valeric acid

201611-92-9

4-cyano-4-(thiobenzoylthio)pentanoic acid

Conditions
ConditionsYield
In ethyl acetate at 20℃; for 28h; Reflux;

Pentanoicacid, 4-cyano-4-[(phenylthioxomethyl)thio]- Specification

The CAS register number of Pentanoicacid, 4-cyano-4-[(phenylthioxomethyl)thio]- is 201611-92-9. It also can be called as 4-Cyano-4-[(phenylcarbonothioyl)sulfanyl]pentanoic acid and the systematic name about this chemical is 4-(benzenecarbonothioylsulfanyl)-4-cyano-pentanoic acid. The molecular formula about this chemical is C13H13NO2S2 and the molecular weight is 279.3778.

Physical properties about Pentanoicacid, 4-cyano-4-[(phenylthioxomethyl)thio]- are: (1)ACD/LogP: 3.82; (2)ACD/LogD (pH 5.5): 2; (3)ACD/LogD (pH 7.4): 1; (4)ACD/BCF (pH 5.5): 17; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 103; (7)ACD/KOC (pH 7.4): 2; (8)#H bond acceptors: 3; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 6; (11)Polar Surface Area: 118.48Å2; (12)Index of Refraction: 1.632; (13)Molar Refractivity: 76.146 cm3; (14)Molar Volume: 213.392 cm3; (15)Polarizability: 30.187x10-24cm3; (16)Surface Tension: 66.207 dyne/cm; (17)nthalpy of Vaporization: 77.542 kJ/mol; (18)Boiling Point: 473.01 °C at 760 mmHg.

You can still convert the following datas into molecular structure:
(1)SMILES: CC(CCC(=O)O)(C#N)SC(=S)c1ccccc1
(2)InChI: InChI=1/C13H13NO2S2/c1-13(9-14,8-7-11(15)16)18-12(17)10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,15,16)
(3)InChIKey: YNKQCPNHMVAWHN-UHFFFAOYAA
(4)Std. InChI: InChI=1S/C13H13NO2S2/c1-13(9-14,8-7-11(15)16)18-12(17)10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,15,16)
(5)Std. InChIKey: YNKQCPNHMVAWHN-UHFFFAOYSA-N

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