6-methylsulfanyl-3H-benzimidazole-5-carbonyl chloride

C9H7ClN2OS — CID 130999826

IUPAC6-methylsulfanyl-3H-benzimidazole-5-carbonyl chloride
SMILESCSc1cc2nc[nH]c2cc1C(=O)Cl
InChIInChI=1S/C9H7ClN2OS/c1-14-8-3-7-6(11-4-12-7)2-5(8)9(10)13/h2-4H,1H3,(H,11,12)
InChIKeyCYOGZXGNDOWFJK-UHFFFAOYSA-N
MW226.69 g/mol
LogP2.66
Rot. Bonds2

About 6-methylsulfanyl-3H-benzimidazole-5-carbonyl chloride

6-methylsulfanyl-3H-benzimidazole-5-carbonyl chloride (PubChem CID 130999826) has the molecular formula C9H7ClN2OS and a molecular weight of 226.69 g/mol. Its IUPAC name is 6-methylsulfanyl-3H-benzimidazole-5-carbonyl chloride.

Molecular Properties

Compound Name6-methylsulfanyl-3H-benzimidazole-5-carbonyl chloride
PubChem CID130999826
Molecular FormulaC9H7ClN2OS
Molecular Weight226.69 g/mol
Exact Mass226.00
IUPAC Name6-methylsulfanyl-3H-benzimidazole-5-carbonyl chloride
SMILESCSc1cc2nc[nH]c2cc1C(=O)Cl
InChIInChI=1S/C9H7ClN2OS/c1-14-8-3-7-6(11-4-12-7)2-5(8)9(10)13/h2-4H,1H3,(H,11,12)
InChIKeyCYOGZXGNDOWFJK-UHFFFAOYSA-N
XLogP2.66
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.69
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-1H-benzimidazole-5-carboxylic acid
CID 57429095
6-hydroxy-3H-benzimidazole-5-carboxamide
CID 130781668
6-methoxy-N,N-dimethyl-3H-benzimidazole-5-carboxamide
CID 157021510
5-(hydroxydisulfanyl)-6-propan-2-yl-1H-benzimidazole
CID 22975284
6-methoxy-1H-benzimidazole-4-carbonyl chloride
CID 130936731
6-sulfanyl-1H-benzimidazole-4-carbonyl chloride
CID 131190477
6-(hydroxymethyl)-1H-benzimidazole-5-carboxylic acid
CID 130864914
N-(3H-benzimidazol-5-yl)carbamoyl chloride
CID 115194411
N-(2,2-difluoroethyl)-6-fluoro-1H-benzimidazole-5-carboxamide
CID 166323719
(6-chloro-3H-benzimidazol-5-yl)methanol
CID 130882807
dichlorocobalt;5,6-dimethyl-1H-benzimidazole
CID 160743533
6-(carbamothioylamino)-3H-benzimidazole-5-carboxylic acid
CID 169357904

Frequently Asked Questions

What is the IUPAC name of 6-methylsulfanyl-3H-benzimidazole-5-carbonyl chloride?
The IUPAC name of 6-methylsulfanyl-3H-benzimidazole-5-carbonyl chloride (CID 130999826) is 6-methylsulfanyl-3H-benzimidazole-5-carbonyl chloride.
What is the SMILES notation for 6-methylsulfanyl-3H-benzimidazole-5-carbonyl chloride?
The canonical SMILES for 6-methylsulfanyl-3H-benzimidazole-5-carbonyl chloride is CSc1cc2nc[nH]c2cc1C(=O)Cl.
What is the InChIKey of 6-methylsulfanyl-3H-benzimidazole-5-carbonyl chloride?
The InChIKey is CYOGZXGNDOWFJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClN2OS/c1-14-8-3-7-6(11-4-12-7)2-5(8)9(10)13/h2-4H,1H3,(H,11,12).
What are the key properties of 6-methylsulfanyl-3H-benzimidazole-5-carbonyl chloride?
6-methylsulfanyl-3H-benzimidazole-5-carbonyl chloride has a molecular weight of 226.69 g/mol, XLogP of 2.66, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylsulfanyl-3H-benzimidazole-5-carbonyl chloride is sourced from PubChem (CID 130999826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).