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S-Methyl-L-cysteine sulfoxide

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Name

S-Methyl-L-cysteine sulfoxide

EINECS N/A
CAS No. 6853-87-8 Density 1.471 g/cm3
PSA 99.60000 LogP 0.34280
Solubility N/A Melting Point 169-170 °C
Formula C4H9NO3S Boiling Point 428.232 °C at 760 mmHg
Molecular Weight 151.186 Flash Point 212.787 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 6853-87-8 (S-Methyl-L-cysteine sulfoxide) Hazard Symbols N/A
Synonyms

Alanine,3-(methylsulfinyl)-, L- (8CI);L-Alanine, 3-(methylsulfinyl)- (9CI);S-Methylcysteine S-oxide;S-Methylcysteine sulfoxide;SMCS;S-Methyl-L-cysteine sulfoxide;

Article Data 20

S-Methyl-L-cysteine sulfoxide Synthetic route

1187-84-4

S-methyl-L-cysteine

6853-87-8

methiin

Conditions
ConditionsYield
With dihydrogen peroxide In water at 25℃; for 1h;87%
With dihydrogen peroxide87%
With hydrogenchloride; dihydrogen peroxide at 100℃; for 0.166667h; Oxidation;
1187-84-4

S-methyl-L-cysteine

A

3226-62-8

S-methyl-L-cysteine (R)-sulfoxide

B

6853-87-8

methiin

Conditions
ConditionsYield
With dihydrogen peroxide
10025-99-7

potassium tetrachloroplatinate(II)

6853-87-8

methiin

Pt(NH2CH(CH2SOCH3)COOH)Cl2*H2O

Pt(NH2CH(CH2SOCH3)COOH)Cl2*H2O

Conditions
ConditionsYield
With HCl In water heating (40 min, water bath), cooling, 1M HCl addn., pptn.; washing (water, alcohol), drying (vacuum, P2O5), mechanical sepn. of diastereomers; elem. anal.;A 30%
B 30%
6853-87-8

methiin

87862-98-4

3-((S)-imino-methyl-oxo-λ6-sulfanyl)-L-alanine

Conditions
ConditionsYield
With sodium azide; chloroform; sulfuric acid
6853-87-8

methiin

70-34-8

2,4-Dinitrofluorobenzene

N-(2,4-Dinitro-phenyl)-S-methyl-L-cystein-sulfoxyd

Conditions
ConditionsYield
With sodium hydrogencarbonate In acetone
6853-87-8

methiin

56-41-7

L-alanin

Conditions
ConditionsYield
With nickel In water at 60℃; for 0.5h; Product distribution; desulfurization;
6853-87-8

methiin

87862-98-4

S-methyl-L-cysteine sulfoximine

Conditions
ConditionsYield
With tris-(2-chloro-ethyl)-amine; sulfuric acid

S-Methyl-L-cysteine sulfoxide Specification

The S-Methyl-L-cysteine sulfoxide, with the CAS registry number 6853-87-8, is also known as S-Methylcysteine S-oxide. It belongs to the classification code of Mutation Data. This chemical's molecular formula is C4H9NO3S and molecular weight is 151.18. What's more, its systematic name is called Alanine, 3-(methylsulfinyl)-, L-, pyrolyzate.

Physical properties about S-Methyl-L-cysteine sulfoxide are: (1)ACD/LogP: -1.532; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -4.01; (4)ACD/LogD (pH 7.4): -4.40 ; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 1.00; (8)ACD/KOC (pH 7.4): 1.00; (9)#H bond acceptors: 4; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 99.6 Å2; (13)Index of Refraction: 1.586; (14)Molar Refractivity: 34.501 cm3; (15)Molar Volume: 102.746 cm3; (16)Polarizability: 13.677×10-24cm3; (17)Surface Tension: 83.338996887207 dyne/cm; (18)Density: 1.471 g/cm3; (19)Flash Point: 212.787 °C; (20)Enthalpy of Vaporization: 74.94 kJ/mol; (21)Boiling Point: 428.232 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(O)[C@H](N)CS(=O)C
(2) InChI: InChI=1S/C4H9NO3S/c1-9(8)2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-,9?/m1/s1
(3) InChIKey: ZZLHPCSGGOGHFW-ZMQIUWNVSA-N

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