4-(1H-benzimidazol-2-ylsulfanyl)-2-methylbutan-2-ol

C12H16N2OS — CID 79175690

IUPAC4-(1H-benzimidazol-2-ylsulfanyl)-2-methylbutan-2-ol
SMILESCC(C)(O)CCSc1nc2ccccc2[nH]1
InChIInChI=1S/C12H16N2OS/c1-12(2,15)7-8-16-11-13-9-5-3-4-6-10(9)14-11/h3-6,15H,7-8H2,1-2H3,(H,13,14)
InChIKeyQXKPLIWCWBJGJP-UHFFFAOYSA-N
MW236.34 g/mol
LogP2.82
Rot. Bonds4

About 4-(1H-benzimidazol-2-ylsulfanyl)-2-methylbutan-2-ol

4-(1H-benzimidazol-2-ylsulfanyl)-2-methylbutan-2-ol (PubChem CID 79175690) has the molecular formula C12H16N2OS and a molecular weight of 236.34 g/mol. Its IUPAC name is 4-(1H-benzimidazol-2-ylsulfanyl)-2-methylbutan-2-ol.

Molecular Properties

Compound Name4-(1H-benzimidazol-2-ylsulfanyl)-2-methylbutan-2-ol
PubChem CID79175690
Molecular FormulaC12H16N2OS
Molecular Weight236.34 g/mol
Exact Mass236.10
IUPAC Name4-(1H-benzimidazol-2-ylsulfanyl)-2-methylbutan-2-ol
SMILESCC(C)(O)CCSc1nc2ccccc2[nH]1
InChIInChI=1S/C12H16N2OS/c1-12(2,15)7-8-16-11-13-9-5-3-4-6-10(9)14-11/h3-6,15H,7-8H2,1-2H3,(H,13,14)
InChIKeyQXKPLIWCWBJGJP-UHFFFAOYSA-N
XLogP2.82
TPSA48.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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6-(1H-benzimidazol-2-ylsulfanyl)-2,2-dimethylhexan-1-amine
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3-(1H-benzimidazol-2-ylsulfanyl)-N-methylpropan-1-amine
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3-(1H-benzimidazol-2-ylsulfanyl)propanoic acid
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2-(2-phenylethylsulfanyl)-1H-benzimidazole;hydrobromide
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4-(1H-benzimidazol-2-ylsulfanyl)-N-ethylbutan-2-amine
CID 64621689
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Frequently Asked Questions

What is the IUPAC name of 4-(1H-benzimidazol-2-ylsulfanyl)-2-methylbutan-2-ol?
The IUPAC name of 4-(1H-benzimidazol-2-ylsulfanyl)-2-methylbutan-2-ol (CID 79175690) is 4-(1H-benzimidazol-2-ylsulfanyl)-2-methylbutan-2-ol.
What is the SMILES notation for 4-(1H-benzimidazol-2-ylsulfanyl)-2-methylbutan-2-ol?
The canonical SMILES for 4-(1H-benzimidazol-2-ylsulfanyl)-2-methylbutan-2-ol is CC(C)(O)CCSc1nc2ccccc2[nH]1.
What is the InChIKey of 4-(1H-benzimidazol-2-ylsulfanyl)-2-methylbutan-2-ol?
The InChIKey is QXKPLIWCWBJGJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2OS/c1-12(2,15)7-8-16-11-13-9-5-3-4-6-10(9)14-11/h3-6,15H,7-8H2,1-2H3,(H,13,14).
What are the key properties of 4-(1H-benzimidazol-2-ylsulfanyl)-2-methylbutan-2-ol?
4-(1H-benzimidazol-2-ylsulfanyl)-2-methylbutan-2-ol has a molecular weight of 236.34 g/mol, XLogP of 2.82, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-benzimidazol-2-ylsulfanyl)-2-methylbutan-2-ol is sourced from PubChem (CID 79175690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).