2-[(Cyanomethyl)thio]acetic Acid - CAS 55817-29-3

Catalog:	BB029185
Product Name:	2-[(Cyanomethyl)thio]acetic Acid
CAS:	55817-29-3
Synonyms:	2-(cyanomethylthio)acetic acid; 2-(cyanomethylsulfanyl)acetic acid

Technical Data

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Computed Properties

IUPAC Name:	2-(cyanomethylsulfanyl)acetic acid
Description:	Cefmetazole intermediate.
Molecular Weight:	131.15
Molecular Formula:	C4H5NO2S
Canonical SMILES:	C(C#N)SCC(=O)O
InChI:	InChI=1S/C4H5NO2S/c5-1-2-8-3-4(6)7/h2-3H2,(H,6,7)
InChI Key:	JRRFRAHROZUYJH-UHFFFAOYSA-N
Boiling Point:	329 °C
Density:	1.358 g/cm³
Appearance:	Off-white to pale yellow solid
LogP:	0.32778

Publication Number	Title	Priority Date
KR-20200068163-A	Process for preparing cefmetazole sodium	20181204
KR-102188689-B1	Process for preparing cefmetazole sodium	20181204
US-10662205-B2	Cyclic boronic acid ester derivatives and therapeutic uses thereof	20141118
US-2019084999-A1	Cyclic boronic acid ester derivatives and therapeutic uses thereof	20141118
WO-2016081297-A1	Cyclic boronic acid ester derivatives and therapeutic uses thereof	20141118

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Related Functional Groups

Carbonyl Compounds

[1427004-19-0]
DBCO-PEG4-NHS ester
[70199-62-1]
(4-Pyridyl)acetone Hydrochloride
[55441-25-3]
1-(2-Cyanophenyl)urea
[1006443-01-1]
1-(5-Nitropyridin-2-yl)-1H-pyrazole-3-carboxylic acid
[253429-30-0]
1-Bromo-2-(2,2-diethoxyethoxy)-4-fluorobenzene
[104496-91-5]
2-(Pyridin-2-ylthio)acetohydrazide

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]; H319 (97.44%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement:	P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501
Signal Word:	Warning

Complexity:	125
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	131.00409958
Formal Charge:	0
Heavy Atom Count:	8
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	131.00409958
Rotatable Bond Count:	3
Topological Polar Surface Area:	86.4
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.3