methyl 4-sulfanyl-1H-benzimidazole-2-carboxylate

C9H8N2O2S — CID 130956320

IUPACmethyl 4-sulfanyl-1H-benzimidazole-2-carboxylate
SMILESCOC(=O)c1nc2c(S)cccc2[nH]1
InChIInChI=1S/C9H8N2O2S/c1-13-9(12)8-10-5-3-2-4-6(14)7(5)11-8/h2-4,14H,1H3,(H,10,11)
InChIKeyKEZBNYLSOOWCRK-UHFFFAOYSA-N
MW208.24 g/mol
LogP1.64
Rot. Bonds1

About methyl 4-sulfanyl-1H-benzimidazole-2-carboxylate

methyl 4-sulfanyl-1H-benzimidazole-2-carboxylate (PubChem CID 130956320) has the molecular formula C9H8N2O2S and a molecular weight of 208.24 g/mol. Its IUPAC name is methyl 4-sulfanyl-1H-benzimidazole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-sulfanyl-1H-benzimidazole-2-carboxylate
PubChem CID130956320
Molecular FormulaC9H8N2O2S
Molecular Weight208.24 g/mol
Exact Mass208.03
IUPAC Namemethyl 4-sulfanyl-1H-benzimidazole-2-carboxylate
SMILESCOC(=O)c1nc2c(S)cccc2[nH]1
InChIInChI=1S/C9H8N2O2S/c1-13-9(12)8-10-5-3-2-4-6(14)7(5)11-8/h2-4,14H,1H3,(H,10,11)
InChIKeyKEZBNYLSOOWCRK-UHFFFAOYSA-N
XLogP1.64
TPSA54.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.24
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

methyl 4-propan-2-yl-1H-benzimidazole-2-carboxylate
CID 135165634
4-methoxycarbonyl-1H-benzimidazole-2-carboxylic acid
CID 18354914
methyl 7-bromo-3H-imidazo[4,5-c]pyridine-2-carboxylate
CID 24903738
methyl 8-sulfanylquinoline-2-carboxylate
CID 13378243
1-(4-methoxy-1H-benzimidazol-2-yl)ethanone
CID 18316612
ethyl 4-iodo-1H-benzimidazole-2-carboxylate
CID 131472468
methyl 2-formyl-1H-benzimidazole-4-carboxylate
CID 18354851
methyl 2-[(1S)-1-hydroxyethyl]-1H-benzimidazole-4-carboxylate
CID 115357702
methyl 2-(3-methylbutyl)-1H-benzimidazole-4-carboxylate
CID 113293359
methyl 5-(dimethylamino)-1H-imidazo[4,5-b]pyridine-2-carboxylate
CID 112616531
ethyl 4-nitro-1H-benzimidazole-2-carboxylate
CID 141488459
methyl 2-(1-methylsulfonylethyl)-1H-benzimidazole-4-carboxylate
CID 113422213

Frequently Asked Questions

What is the IUPAC name of methyl 4-sulfanyl-1H-benzimidazole-2-carboxylate?
The IUPAC name of methyl 4-sulfanyl-1H-benzimidazole-2-carboxylate (CID 130956320) is methyl 4-sulfanyl-1H-benzimidazole-2-carboxylate.
What is the SMILES notation for methyl 4-sulfanyl-1H-benzimidazole-2-carboxylate?
The canonical SMILES for methyl 4-sulfanyl-1H-benzimidazole-2-carboxylate is COC(=O)c1nc2c(S)cccc2[nH]1.
What is the InChIKey of methyl 4-sulfanyl-1H-benzimidazole-2-carboxylate?
The InChIKey is KEZBNYLSOOWCRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O2S/c1-13-9(12)8-10-5-3-2-4-6(14)7(5)11-8/h2-4,14H,1H3,(H,10,11).
What are the key properties of methyl 4-sulfanyl-1H-benzimidazole-2-carboxylate?
methyl 4-sulfanyl-1H-benzimidazole-2-carboxylate has a molecular weight of 208.24 g/mol, XLogP of 1.64, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-sulfanyl-1H-benzimidazole-2-carboxylate is sourced from PubChem (CID 130956320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).