1-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]propan-2-one;hydrochloride

C11H13ClN2O2S — CID 44889304

IUPAC1-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]propan-2-one;hydrochloride
SMILESCOc1ccc2nc(SCC(C)=O)[nH]c2c1.Cl
InChIInChI=1S/C11H12N2O2S.ClH/c1-7(14)6-16-11-12-9-4-3-8(15-2)5-10(9)13-11;/h3-5H,6H2,1-2H3,(H,12,13);1H
InChIKeyOOQZOWUBSHOSOV-UHFFFAOYSA-N
MW272.76 g/mol
LogP2.67
Rot. Bonds4

About 1-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]propan-2-one;hydrochloride

1-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]propan-2-one;hydrochloride (PubChem CID 44889304) has the molecular formula C11H13ClN2O2S and a molecular weight of 272.76 g/mol. Its IUPAC name is 1-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]propan-2-one;hydrochloride.

Molecular Properties

Compound Name1-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]propan-2-one;hydrochloride
PubChem CID44889304
Molecular FormulaC11H13ClN2O2S
Molecular Weight272.76 g/mol
Exact Mass272.04
IUPAC Name1-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]propan-2-one;hydrochloride
SMILESCOc1ccc2nc(SCC(C)=O)[nH]c2c1.Cl
InChIInChI=1S/C11H12N2O2S.ClH/c1-7(14)6-16-11-12-9-4-3-8(15-2)5-10(9)13-11;/h3-5H,6H2,1-2H3,(H,12,13);1H
InChIKeyOOQZOWUBSHOSOV-UHFFFAOYSA-N
XLogP2.67
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.76
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 780764
1-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propan-2-one
CID 15133696
2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 1348333
2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-1-(4-phenylphenyl)ethanone
CID 2858387
N-[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]benzamide
CID 728051
1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethanone
CID 2650081
N-cyclopentyl-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 950856
1-[4-(difluoromethoxy)phenyl]-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethanone
CID 7246694
2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-[(2R)-1-methoxypropan-2-yl]acetamide
CID 7225581
2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-1-(4-propylphenyl)ethanone
CID 7225507
6-methoxy-2-propylsulfanyl-1H-benzimidazole
CID 2650025
4-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]butanoic acid;hydrobromide
CID 141040481

Frequently Asked Questions

What is the IUPAC name of 1-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]propan-2-one;hydrochloride?
The IUPAC name of 1-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]propan-2-one;hydrochloride (CID 44889304) is 1-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]propan-2-one;hydrochloride.
What is the SMILES notation for 1-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]propan-2-one;hydrochloride?
The canonical SMILES for 1-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]propan-2-one;hydrochloride is COc1ccc2nc(SCC(C)=O)[nH]c2c1.Cl.
What is the InChIKey of 1-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]propan-2-one;hydrochloride?
The InChIKey is OOQZOWUBSHOSOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2S.ClH/c1-7(14)6-16-11-12-9-4-3-8(15-2)5-10(9)13-11;/h3-5H,6H2,1-2H3,(H,12,13);1H.
What are the key properties of 1-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]propan-2-one;hydrochloride?
1-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]propan-2-one;hydrochloride has a molecular weight of 272.76 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]propan-2-one;hydrochloride is sourced from PubChem (CID 44889304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).