1-(5-methoxy-1-methylbenzimidazol-2-yl)sulfanyl-3,3-dimethylbutan-2-one

C15H20N2O2S — CID 867593

IUPAC1-(5-methoxy-1-methylbenzimidazol-2-yl)sulfanyl-3,3-dimethylbutan-2-one
SMILESCOc1ccc2c(c1)nc(SCC(=O)C(C)(C)C)n2C
InChIInChI=1S/C15H20N2O2S/c1-15(2,3)13(18)9-20-14-16-11-8-10(19-5)6-7-12(11)17(14)4/h6-8H,9H2,1-5H3
InChIKeyVGIUEAVXLPQMSX-UHFFFAOYSA-N
MW292.40 g/mol
LogP3.29
Rot. Bonds4

About 1-(5-methoxy-1-methylbenzimidazol-2-yl)sulfanyl-3,3-dimethylbutan-2-one

1-(5-methoxy-1-methylbenzimidazol-2-yl)sulfanyl-3,3-dimethylbutan-2-one (PubChem CID 867593) has the molecular formula C15H20N2O2S and a molecular weight of 292.40 g/mol. Its IUPAC name is 1-(5-methoxy-1-methylbenzimidazol-2-yl)sulfanyl-3,3-dimethylbutan-2-one.

Molecular Properties

Compound Name1-(5-methoxy-1-methylbenzimidazol-2-yl)sulfanyl-3,3-dimethylbutan-2-one
PubChem CID867593
Molecular FormulaC15H20N2O2S
Molecular Weight292.40 g/mol
Exact Mass292.12
IUPAC Name1-(5-methoxy-1-methylbenzimidazol-2-yl)sulfanyl-3,3-dimethylbutan-2-one
SMILESCOc1ccc2c(c1)nc(SCC(=O)C(C)(C)C)n2C
InChIInChI=1S/C15H20N2O2S/c1-15(2,3)13(18)9-20-14-16-11-8-10(19-5)6-7-12(11)17(14)4/h6-8H,9H2,1-5H3
InChIKeyVGIUEAVXLPQMSX-UHFFFAOYSA-N
XLogP3.29
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(5-methoxy-1-methylbenzimidazol-2-yl)sulfanyl-3,3-dimethylbutan-2-one?
The IUPAC name of 1-(5-methoxy-1-methylbenzimidazol-2-yl)sulfanyl-3,3-dimethylbutan-2-one (CID 867593) is 1-(5-methoxy-1-methylbenzimidazol-2-yl)sulfanyl-3,3-dimethylbutan-2-one.
What is the SMILES notation for 1-(5-methoxy-1-methylbenzimidazol-2-yl)sulfanyl-3,3-dimethylbutan-2-one?
The canonical SMILES for 1-(5-methoxy-1-methylbenzimidazol-2-yl)sulfanyl-3,3-dimethylbutan-2-one is COc1ccc2c(c1)nc(SCC(=O)C(C)(C)C)n2C.
What is the InChIKey of 1-(5-methoxy-1-methylbenzimidazol-2-yl)sulfanyl-3,3-dimethylbutan-2-one?
The InChIKey is VGIUEAVXLPQMSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2S/c1-15(2,3)13(18)9-20-14-16-11-8-10(19-5)6-7-12(11)17(14)4/h6-8H,9H2,1-5H3.
What are the key properties of 1-(5-methoxy-1-methylbenzimidazol-2-yl)sulfanyl-3,3-dimethylbutan-2-one?
1-(5-methoxy-1-methylbenzimidazol-2-yl)sulfanyl-3,3-dimethylbutan-2-one has a molecular weight of 292.40 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methoxy-1-methylbenzimidazol-2-yl)sulfanyl-3,3-dimethylbutan-2-one is sourced from PubChem (CID 867593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).