1-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propan-2-one

C11H12N2OS — CID 15133696

IUPAC1-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propan-2-one
SMILESCC(=O)CSc1nc2ccc(C)cc2[nH]1
InChIInChI=1S/C11H12N2OS/c1-7-3-4-9-10(5-7)13-11(12-9)15-6-8(2)14/h3-5H,6H2,1-2H3,(H,12,13)
InChIKeyPHSGMIZQCOUZRL-UHFFFAOYSA-N
MW220.30 g/mol
LogP2.55
Rot. Bonds3

About 1-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propan-2-one

1-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propan-2-one (PubChem CID 15133696) has the molecular formula C11H12N2OS and a molecular weight of 220.30 g/mol. Its IUPAC name is 1-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propan-2-one.

Molecular Properties

Compound Name1-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propan-2-one
PubChem CID15133696
Molecular FormulaC11H12N2OS
Molecular Weight220.30 g/mol
Exact Mass220.07
IUPAC Name1-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propan-2-one
SMILESCC(=O)CSc1nc2ccc(C)cc2[nH]1
InChIInChI=1S/C11H12N2OS/c1-7-3-4-9-10(5-7)13-11(12-9)15-6-8(2)14/h3-5H,6H2,1-2H3,(H,12,13)
InChIKeyPHSGMIZQCOUZRL-UHFFFAOYSA-N
XLogP2.55
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.30
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propan-2-one?
The IUPAC name of 1-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propan-2-one (CID 15133696) is 1-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propan-2-one.
What is the SMILES notation for 1-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propan-2-one?
The canonical SMILES for 1-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propan-2-one is CC(=O)CSc1nc2ccc(C)cc2[nH]1.
What is the InChIKey of 1-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propan-2-one?
The InChIKey is PHSGMIZQCOUZRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2OS/c1-7-3-4-9-10(5-7)13-11(12-9)15-6-8(2)14/h3-5H,6H2,1-2H3,(H,12,13).
What are the key properties of 1-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propan-2-one?
1-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propan-2-one has a molecular weight of 220.30 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propan-2-one is sourced from PubChem (CID 15133696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).