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(Methylthio)acetic acid

(Methylthio)acetic acid structure

CAS No:
2444-37-3
Formula:
C3H6O2S
Chemical Name:
(Methylthio)acetic acid
Synonyms:
Acetic acid,2-(methylthio)-;Acetic acid,(methylthio)-;2-(Methylthio)acetic acid;S-Methylthioglycolic acid;(Methylmercapto)acetic acid;2-(Methylthio)ethanoic acid;α-(Methylthio)acetic acid;(Methylsulfenyl)acetic acid;(Methylthio)acetic acid;Methylsulfanylacetic acid;NSC 263480;2-Methylmercaptoacetic acid;2-Methylsulfanylacetic acid;2-(Methylsulfanyl)acetic acid
Categories:
Pharmaceutical Intermediates > Bulk Drug Intermediates

Description

Clear colorless to pale yellow liquid

(methylthio)acetic acid is a sulfur-containing carboxylic consisting of thioglycolic acid carrying an S-methyl substituent. It has a role as a xenobiotic metabolite. It is a sulfur-containing carboxylic acid, a monocarboxylic acid and a methyl sulfide. It derives from a thioglycolic acid. It is a conjugate acid of a (methylthio)acetate.

(Methylthio)acetic acid Basic Attributes

Molecular Weight：

106.14

Exact Mass：

106.14

BRN：

1740201

EC Number：

219-483-6

UNII：

UMV7E1UCUX

NSC Number：

263480

DSSTox ID：

DTXSID10179195

HScode：

2930909090

Characteristics

PSA：

62.60000

XLogP3：

0.18

Appearance：

Clear colorless to pale yellow Liquid

Density：

1.227 g/cm³ @ Temp: 20 °C

Melting Point：

13-14 °C(lit.)

Boiling Point：

107 °C @ Press: 9.5 Torr

Flash Point：

>230 °F

Refractive Index：

1.501

Safety Information

Hazard category：

IRRITANT

Transport codes：

UN 3334

wgk germany：

hazard class code：

36/37/38

safety instructions：

26-36

Marks：

Hazard note：

Irritant/Stench

Precautionary statement(s)：

P261-P305 + P351 + P338

Hazard Statements：

H315-H319-H335

GHS Classification：

|Warning|H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]|P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501|Aggregated GHS information provided by 45 companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Drug Information

MeSH Entry Terms：

(methylsulfanyl)acetic acid

Computed Properties

Molecular Weight:106.15
XLogP3:0.5
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:2
Exact Mass:106.00885060
Monoisotopic Mass:106.00885060
Topological Polar Surface Area:62.6
Heavy Atom Count:6
Complexity:52.8
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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