AG00IHCG

92807-02-8 | Methyl 2-mercapto-1H-benzo[d]imidazole-4-carboxylate

AG00IHCG

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CAS Number	92807-02-8
Catalog Number	AG00IHCG(AGN-PC-0W1JOE)
Chemical Name	Methyl 2-mercapto-1H-benzo[d]imidazole-4-carboxylate
IUPAC Name	methyl 2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxylate
InChI	InChI=1S/C9H8N2O2S/c1-13-8(12)5-3-2-4-6-7(5)11-9(14)10-6/h2-4H,1H3,(H2,10,11,14)
InChI Key	FAFWRKKEHLLNPS-UHFFFAOYSA-N
MDL Number	MFCD24600834
Molecular Formula	C9H8N2O2S
Molecular Weight	208.2370
SMILES	COC(=O)C1=C2N=C(S)NC2=CC=C1
Synonyms	Methyl 2-mercapto-1H-benzo[d]imidazole-4-carboxylate, 92807-02-8, SCHEMBL6366339, FAFWRKKEHLLNPS-UHFFFAOYSA-N, MFCD24600834, ZINC34622872, AKOS027338530, AKOS032948043, AK340720, DS-12198, CS-0043161, methyl 2-sulfanyl-1H-benzimidazole-4-carboxylate, 2-mercapto-1h-benzimidazole-4-carboxylic acid methyl ester, methyl 2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxylate, 1H-Benzimidazole-4-carboxylic acid, 2,3-dihydro-2-thioxo-, methylester, 2-Thioxo-2,3-dihydro-1H-benzimidazole-4-carboxylic acid methyl ester, CID11063636, Methyl 2-sulfanylidene-1,3-dihydrobenzoimidazole-4-carboxylate,

Complexity	270
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	208.031g/mol
Formal Charge	0
Heavy Atom Count	14
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	2
Isotope Atom Count	0
Molecular Weight	208.235g/mol
Monoisotopic Mass	208.031g/mol
Rotatable Bond Count	2
Topological Polar Surface Area	82.4A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	1

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H319-H335
Packing Group
Precautionary statements	P261-P305+P351+P338
UN Code

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