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Cas Database |
| Name |
3-Thietanol |
EINECS | 233-678-3 |
| CAS No. | 10304-16-2 | Density | 1.336 g/cm3 |
| PSA | 45.53000 | LogP | 0.09410 |
| Solubility | N/A | Melting Point |
N/A |
| Formula | C3H6OS | Boiling Point | 185.8 °C at 760 mmHg |
| Molecular Weight | 90.146 | Flash Point | 91.3 °C |
| Transport Information | N/A | Appearance | N/A |
| Safety | Risk Codes | N/A | |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
NSC 101854;Thiacyclobutan-3-ol; |
Article Data | 18 |
3-Thietanol Synthetic route
- 106-89-8
epichlorohydrin
- 10304-16-2
3-thietanol
| Conditions | Yield |
|---|---|
| benzyltriethylammonium tetrathiomolybdate In ethanol; acetonitrile at 28℃; for 3h; | 90% |
| With hydrogen sulfide; potassium hydroxide In water at 60℃; for 18h; | 51% |
- 96-23-1
1,3-Dichloro-2-propanol
- 10304-16-2
3-thietanol
| Conditions | Yield |
|---|---|
| With sodium sulfide; triethylhexadecylammonium chloride In dichloromethane; water for 3h; | 81% |
- 556-52-5
oxiranyl-methanol
- 10304-16-2
3-thietanol
| Conditions | Yield |
|---|---|
| Stage #1: oxiranyl-methanol With dicyclohexyl-carbodiimide; copper(l) chloride at 28℃; Stage #2: benzyltriethylammonium tetrathiomolybdate In ethanol; acetonitrile at 28℃; Further stages.; | 73% |
- 3221-15-6
2-(chloromethyl)thiirane
- 1147550-11-5
ammonium thiocyanate
A
- 10304-16-2
3-thietanol
B
- 59288-36-7
3-Thietanyl isothiocyanate
| Conditions | Yield |
|---|---|
| In water; benzene at 50℃; for 2h; | A 30% B 51% |
- 10304-16-2
3-thietanol
| Conditions | Yield |
|---|---|
| With phenethylamine In dimethyl sulfoxide at 50℃; for 2h; Yield given; |
- 10304-16-2
3-thietanol
| Conditions | Yield |
|---|---|
| With phenethylamine In dimethyl sulfoxide at 50℃; for 2h; Yield given; |
- 10304-16-2
3-thietanol
| Conditions | Yield |
|---|---|
| With alkaline solution |
- 10304-16-2
3-thietanol
| Conditions | Yield |
|---|---|
| With alkali hydrogensulfide solution at 50℃; |
- 96-23-1
1,3-Dichloro-2-propanol
A
- 10304-16-2
3-thietanol
B
- 27550-66-9
4-hydroxy-1,2-dithiolane
C
- 69337-13-9
1,2,3-trithian-5-ol
| Conditions | Yield |
|---|---|
| Stage #1: With sulfur; ethanolamine; hydrazine In water at 65℃; for 2.5h; Stage #2: 1,3-Dichloro-2-propanol With ethanolamine; hydrazine In water at 27 - 35℃; for 2h; Stage #3: In chloroform-d1 for 18h; Inert atmosphere; |
| Conditions | Yield |
|---|---|
| With hydroxylamine In hexane; water at 50℃; for 15h; | A n/a B 244 mg |
3-Thietanol Specification
The 3-Thietanol is an organic compound with the formula C3H6OS. The IUPAC name of this chemical is thietan-3-ol. With the CAS registry number 10304-16-2, it is also named as Thiacyclobutan-3-ol.
Physical properties about 3-Thietanol are: (1)ACD/LogP: -0.45; (2)ACD/LogD (pH 5.5): -0.45; (3)ACD/LogD (pH 7.4): -0.45; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 13.5; (7)ACD/KOC (pH 7.4): 13.5; (8)#H bond acceptors: 1; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 1; (11)Polar Surface Area: 34.53 Å2; (12)Index of Refraction: 1.616; (13)Molar Refractivity: 23.58 cm3; (14)Molar Volume: 67.4 cm3; (15)Polarizability: 9.35×10-24cm3; (16)Surface Tension: 53.4 dyne/cm; (17)Density: 1.336 g/cm3; (18)Flash Point: 91.3 °C; (19)Enthalpy of Vaporization: 49.12 kJ/mol; (20)Boiling Point: 185.8 °C at 760 mmHg; (21)Vapour Pressure: 0.193 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: OC1CSC1
(2)InChI: InChI=1/C3H6OS/c4-3-1-5-2-3/h3-4H,1-2H2
(3)InChIKey: YCGJWFCBFZPGJK-UHFFFAOYAG
(4)Std. InChI: InChI=1S/C3H6OS/c4-3-1-5-2-3/h3-4H,1-2H2
(5)Std. InChIKey: YCGJWFCBFZPGJK-UHFFFAOYSA-N
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