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

C15H21NO2S — CID 24793510

IUPAC5-hydroxy-1-[2-(4-methylphenyl)sulfanylethyl]azepan-2-one
SMILESCc1ccc(SCCN2CCC(O)CCC2=O)cc1
InChIInChI=1S/C15H21NO2S/c1-12-2-5-14(6-3-12)19-11-10-16-9-8-13(17)4-7-15(16)18/h2-3,5-6,13,17H,4,7-11H2,1H3
InChIKeyLRIFZHQFRHMPAP-UHFFFAOYSA-N
MW279.40 g/mol
LogP2.46
Rot. Bonds4

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

5-hydroxy-1-[2-(4-methylphenyl)sulfanylethyl]azepan-2-one (PubChem CID 24793510) has the molecular formula C15H21NO2S and a molecular weight of 279.40 g/mol. Its IUPAC name is 5-hydroxy-1-[2-(4-methylphenyl)sulfanylethyl]azepan-2-one.

Molecular Properties

Compound Name5-hydroxy-1-[2-(4-methylphenyl)sulfanylethyl]azepan-2-one
PubChem CID24793510
Molecular FormulaC15H21NO2S
Molecular Weight279.40 g/mol
Exact Mass279.13
IUPAC Name5-hydroxy-1-[2-(4-methylphenyl)sulfanylethyl]azepan-2-one
SMILESCc1ccc(SCCN2CCC(O)CCC2=O)cc1
InChIInChI=1S/C15H21NO2S/c1-12-2-5-14(6-3-12)19-11-10-16-9-8-13(17)4-7-15(16)18/h2-3,5-6,13,17H,4,7-11H2,1H3
InChIKeyLRIFZHQFRHMPAP-UHFFFAOYSA-N
XLogP2.46
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.40
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-1-[2-(4-methylphenyl)sulfanylethyl]azepan-2-one?
The IUPAC name of 5-hydroxy-1-[2-(4-methylphenyl)sulfanylethyl]azepan-2-one (CID 24793510) is 5-hydroxy-1-[2-(4-methylphenyl)sulfanylethyl]azepan-2-one.
What is the SMILES notation for 5-hydroxy-1-[2-(4-methylphenyl)sulfanylethyl]azepan-2-one?
The canonical SMILES for 5-hydroxy-1-[2-(4-methylphenyl)sulfanylethyl]azepan-2-one is Cc1ccc(SCCN2CCC(O)CCC2=O)cc1.
What is the InChIKey of 5-hydroxy-1-[2-(4-methylphenyl)sulfanylethyl]azepan-2-one?
The InChIKey is LRIFZHQFRHMPAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2S/c1-12-2-5-14(6-3-12)19-11-10-16-9-8-13(17)4-7-15(16)18/h2-3,5-6,13,17H,4,7-11H2,1H3.
What are the key properties of 5-hydroxy-1-[2-(4-methylphenyl)sulfanylethyl]azepan-2-one?
5-hydroxy-1-[2-(4-methylphenyl)sulfanylethyl]azepan-2-one has a molecular weight of 279.40 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-1-[2-(4-methylphenyl)sulfanylethyl]azepan-2-one is sourced from PubChem (CID 24793510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).