1-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-3,3-dimethylbutan-2-one

C14H18N2O2S — CID 872164

IUPAC1-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-3,3-dimethylbutan-2-one
SMILESCOc1ccc2nc(SCC(=O)C(C)(C)C)[nH]c2c1
InChIInChI=1S/C14H18N2O2S/c1-14(2,3)12(17)8-19-13-15-10-6-5-9(18-4)7-11(10)16-13/h5-7H,8H2,1-4H3,(H,15,16)
InChIKeyVOJBUAVNRBKOMS-UHFFFAOYSA-N
MW278.38 g/mol
LogP3.28
Rot. Bonds4

About 1-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-3,3-dimethylbutan-2-one

1-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-3,3-dimethylbutan-2-one (PubChem CID 872164) has the molecular formula C14H18N2O2S and a molecular weight of 278.38 g/mol. Its IUPAC name is 1-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-3,3-dimethylbutan-2-one.

Molecular Properties

Compound Name1-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-3,3-dimethylbutan-2-one
PubChem CID872164
Molecular FormulaC14H18N2O2S
Molecular Weight278.38 g/mol
Exact Mass278.11
IUPAC Name1-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-3,3-dimethylbutan-2-one
SMILESCOc1ccc2nc(SCC(=O)C(C)(C)C)[nH]c2c1
InChIInChI=1S/C14H18N2O2S/c1-14(2,3)12(17)8-19-13-15-10-6-5-9(18-4)7-11(10)16-13/h5-7H,8H2,1-4H3,(H,15,16)
InChIKeyVOJBUAVNRBKOMS-UHFFFAOYSA-N
XLogP3.28
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-3,3-dimethylbutan-2-one?
The IUPAC name of 1-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-3,3-dimethylbutan-2-one (CID 872164) is 1-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-3,3-dimethylbutan-2-one.
What is the SMILES notation for 1-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-3,3-dimethylbutan-2-one?
The canonical SMILES for 1-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-3,3-dimethylbutan-2-one is COc1ccc2nc(SCC(=O)C(C)(C)C)[nH]c2c1.
What is the InChIKey of 1-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-3,3-dimethylbutan-2-one?
The InChIKey is VOJBUAVNRBKOMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2S/c1-14(2,3)12(17)8-19-13-15-10-6-5-9(18-4)7-11(10)16-13/h5-7H,8H2,1-4H3,(H,15,16).
What are the key properties of 1-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-3,3-dimethylbutan-2-one?
1-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-3,3-dimethylbutan-2-one has a molecular weight of 278.38 g/mol, XLogP of 3.28, 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]-3,3-dimethylbutan-2-one is sourced from PubChem (CID 872164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).