6-sulfanyl-1H-benzimidazole-4-carbonyl chloride

C8H5ClN2OS — CID 131190477

IUPAC6-sulfanyl-1H-benzimidazole-4-carbonyl chloride
SMILESO=C(Cl)c1cc(S)cc2[nH]cnc12
InChIInChI=1S/C8H5ClN2OS/c9-8(12)5-1-4(13)2-6-7(5)11-3-10-6/h1-3,13H,(H,10,11)
InChIKeyJGLPZNUIPHZPGE-UHFFFAOYSA-N
MW212.66 g/mol
LogP2.23
Rot. Bonds1

About 6-sulfanyl-1H-benzimidazole-4-carbonyl chloride

6-sulfanyl-1H-benzimidazole-4-carbonyl chloride (PubChem CID 131190477) has the molecular formula C8H5ClN2OS and a molecular weight of 212.66 g/mol. Its IUPAC name is 6-sulfanyl-1H-benzimidazole-4-carbonyl chloride.

Molecular Properties

Compound Name6-sulfanyl-1H-benzimidazole-4-carbonyl chloride
PubChem CID131190477
Molecular FormulaC8H5ClN2OS
Molecular Weight212.66 g/mol
Exact Mass211.98
IUPAC Name6-sulfanyl-1H-benzimidazole-4-carbonyl chloride
SMILESO=C(Cl)c1cc(S)cc2[nH]cnc12
InChIInChI=1S/C8H5ClN2OS/c9-8(12)5-1-4(13)2-6-7(5)11-3-10-6/h1-3,13H,(H,10,11)
InChIKeyJGLPZNUIPHZPGE-UHFFFAOYSA-N
XLogP2.23
TPSA45.75 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.66
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-(chloromethyl)-1H-benzimidazole-4-carbonyl chloride
CID 130772160
6-methoxy-1H-benzimidazole-4-carbonyl chloride
CID 130936731
6-iodo-1H-benzimidazole-4-carboxylic acid
CID 131078743
6-amino-1H-benzimidazole-4-carboxamide
CID 121232289
3-(6-chloro-1H-benzimidazol-4-yl)-3-oxopropanoic acid
CID 170887194
6-methylsulfanyl-3H-benzimidazole-5-carbonyl chloride
CID 130999826
1,3-dibromo-1,3-bis(7-chloro-3H-benzimidazol-5-yl)propan-2-one
CID 22163882
1H-benzimidazole-4-carboxylic acid
CID 2771758
ethyl 6-(chloromethyl)-1H-benzimidazole-4-carboxylate
CID 131449396
7-(hydroxymethyl)-3H-benzimidazole-4-carbonyl chloride
CID 130780335
1-(7-hydroxy-3H-benzimidazol-5-yl)-2,2-dimethylpropan-1-one
CID 59900847
6-morpholin-4-yl-1H-benzimidazole-4-carboxylic acid
CID 118539723

Frequently Asked Questions

What is the IUPAC name of 6-sulfanyl-1H-benzimidazole-4-carbonyl chloride?
The IUPAC name of 6-sulfanyl-1H-benzimidazole-4-carbonyl chloride (CID 131190477) is 6-sulfanyl-1H-benzimidazole-4-carbonyl chloride.
What is the SMILES notation for 6-sulfanyl-1H-benzimidazole-4-carbonyl chloride?
The canonical SMILES for 6-sulfanyl-1H-benzimidazole-4-carbonyl chloride is O=C(Cl)c1cc(S)cc2[nH]cnc12.
What is the InChIKey of 6-sulfanyl-1H-benzimidazole-4-carbonyl chloride?
The InChIKey is JGLPZNUIPHZPGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClN2OS/c9-8(12)5-1-4(13)2-6-7(5)11-3-10-6/h1-3,13H,(H,10,11).
What are the key properties of 6-sulfanyl-1H-benzimidazole-4-carbonyl chloride?
6-sulfanyl-1H-benzimidazole-4-carbonyl chloride has a molecular weight of 212.66 g/mol, XLogP of 2.23, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-sulfanyl-1H-benzimidazole-4-carbonyl chloride is sourced from PubChem (CID 131190477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).