5-methyl-1-[2-(4-methylphenyl)sulfanylethyl]azepan-2-one

C16H23NOS — CID 24793608

IUPAC5-methyl-1-[2-(4-methylphenyl)sulfanylethyl]azepan-2-one
SMILESCc1ccc(SCCN2CCC(C)CCC2=O)cc1
InChIInChI=1S/C16H23NOS/c1-13-3-6-15(7-4-13)19-12-11-17-10-9-14(2)5-8-16(17)18/h3-4,6-7,14H,5,8-12H2,1-2H3
InChIKeyFKGRAOXAINTQBT-UHFFFAOYSA-N
MW277.43 g/mol
LogP3.74
Rot. Bonds4

About 5-methyl-1-[2-(4-methylphenyl)sulfanylethyl]azepan-2-one

5-methyl-1-[2-(4-methylphenyl)sulfanylethyl]azepan-2-one (PubChem CID 24793608) has the molecular formula C16H23NOS and a molecular weight of 277.43 g/mol. Its IUPAC name is 5-methyl-1-[2-(4-methylphenyl)sulfanylethyl]azepan-2-one.

Molecular Properties

Compound Name5-methyl-1-[2-(4-methylphenyl)sulfanylethyl]azepan-2-one
PubChem CID24793608
Molecular FormulaC16H23NOS
Molecular Weight277.43 g/mol
Exact Mass277.15
IUPAC Name5-methyl-1-[2-(4-methylphenyl)sulfanylethyl]azepan-2-one
SMILESCc1ccc(SCCN2CCC(C)CCC2=O)cc1
InChIInChI=1S/C16H23NOS/c1-13-3-6-15(7-4-13)19-12-11-17-10-9-14(2)5-8-16(17)18/h3-4,6-7,14H,5,8-12H2,1-2H3
InChIKeyFKGRAOXAINTQBT-UHFFFAOYSA-N
XLogP3.74
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.43
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-[2-(4-methylphenyl)sulfanylethyl]azepan-2-one?
The IUPAC name of 5-methyl-1-[2-(4-methylphenyl)sulfanylethyl]azepan-2-one (CID 24793608) is 5-methyl-1-[2-(4-methylphenyl)sulfanylethyl]azepan-2-one.
What is the SMILES notation for 5-methyl-1-[2-(4-methylphenyl)sulfanylethyl]azepan-2-one?
The canonical SMILES for 5-methyl-1-[2-(4-methylphenyl)sulfanylethyl]azepan-2-one is Cc1ccc(SCCN2CCC(C)CCC2=O)cc1.
What is the InChIKey of 5-methyl-1-[2-(4-methylphenyl)sulfanylethyl]azepan-2-one?
The InChIKey is FKGRAOXAINTQBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NOS/c1-13-3-6-15(7-4-13)19-12-11-17-10-9-14(2)5-8-16(17)18/h3-4,6-7,14H,5,8-12H2,1-2H3.
What are the key properties of 5-methyl-1-[2-(4-methylphenyl)sulfanylethyl]azepan-2-one?
5-methyl-1-[2-(4-methylphenyl)sulfanylethyl]azepan-2-one has a molecular weight of 277.43 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-[2-(4-methylphenyl)sulfanylethyl]azepan-2-one is sourced from PubChem (CID 24793608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).