5-methyl-1-(2-phenylsulfanylethyl)azepan-2-one

C15H21NOS — CID 24789469

IUPAC5-methyl-1-(2-phenylsulfanylethyl)azepan-2-one
SMILESCC1CCC(=O)N(CCSc2ccccc2)CC1
InChIInChI=1S/C15H21NOS/c1-13-7-8-15(17)16(10-9-13)11-12-18-14-5-3-2-4-6-14/h2-6,13H,7-12H2,1H3
InChIKeyDKJHVZIJRBLNRV-UHFFFAOYSA-N
MW263.41 g/mol
LogP3.43
Rot. Bonds4

About 5-methyl-1-(2-phenylsulfanylethyl)azepan-2-one

5-methyl-1-(2-phenylsulfanylethyl)azepan-2-one (PubChem CID 24789469) has the molecular formula C15H21NOS and a molecular weight of 263.41 g/mol. Its IUPAC name is 5-methyl-1-(2-phenylsulfanylethyl)azepan-2-one.

Molecular Properties

Compound Name5-methyl-1-(2-phenylsulfanylethyl)azepan-2-one
PubChem CID24789469
Molecular FormulaC15H21NOS
Molecular Weight263.41 g/mol
Exact Mass263.13
IUPAC Name5-methyl-1-(2-phenylsulfanylethyl)azepan-2-one
SMILESCC1CCC(=O)N(CCSc2ccccc2)CC1
InChIInChI=1S/C15H21NOS/c1-13-7-8-15(17)16(10-9-13)11-12-18-14-5-3-2-4-6-14/h2-6,13H,7-12H2,1H3
InChIKeyDKJHVZIJRBLNRV-UHFFFAOYSA-N
XLogP3.43
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.41
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N,N-diethyl-2-phenyl-2-(phenylsulfanyl)acetamide
CID 2889554
4-Methylphenyl 3-(4-methyl-1-piperidinyl)-3-oxopropyl sulfide
CID 900529
1-(2-Methylpropyl)-4-(2-phenylsulfanylethyl)-1,4-diazepan-5-one
CID 24761228
4-[(2S)-4-methyl-1-phenylsulfanylpentan-2-yl]-1-propyl-1,4-diazepan-5-one
CID 24761286
1-methyl-4-[(2S)-4-methyl-1-phenylsulfanylpentan-2-yl]-1,4-diazepan-5-one
CID 24761332
(5R)-5-tert-butyl-1-[(2R)-2-methyl-3-phenylsulfanylpropyl]azepan-2-one
CID 24789324
(5R)-5-methyl-1-[(2R)-2-methyl-3-phenylsulfanylpropyl]azepan-2-one
CID 24789366
(5R)-5-tert-butyl-1-[(3S)-3-phenyl-3-(phenylthio)propyl]-2-azepanone
CID 24789370
(5S)-5-methyl-1-[(2S)-1-(4-methylphenyl)sulfanyl-3-phenylpropan-2-yl]azepan-2-one
CID 24789375
5-Tert-butyl-1-[2-(4-methylphenyl)sulfanylethyl]azepan-2-one
CID 24789419
(5R)-5-methyl-1-[(2R)-2-methyl-3-(4-methylphenyl)sulfanylpropyl]azepan-2-one
CID 24793508
(5R)-5-tert-butyl-1-[(3S)-3-[(4-methylphenyl)thio]-3-phenylpropyl]-2-azepanone
CID 24793509

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-(2-phenylsulfanylethyl)azepan-2-one?
The IUPAC name of 5-methyl-1-(2-phenylsulfanylethyl)azepan-2-one (CID 24789469) is 5-methyl-1-(2-phenylsulfanylethyl)azepan-2-one.
What is the SMILES notation for 5-methyl-1-(2-phenylsulfanylethyl)azepan-2-one?
The canonical SMILES for 5-methyl-1-(2-phenylsulfanylethyl)azepan-2-one is CC1CCC(=O)N(CCSc2ccccc2)CC1.
What is the InChIKey of 5-methyl-1-(2-phenylsulfanylethyl)azepan-2-one?
The InChIKey is DKJHVZIJRBLNRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NOS/c1-13-7-8-15(17)16(10-9-13)11-12-18-14-5-3-2-4-6-14/h2-6,13H,7-12H2,1H3.
What are the key properties of 5-methyl-1-(2-phenylsulfanylethyl)azepan-2-one?
5-methyl-1-(2-phenylsulfanylethyl)azepan-2-one has a molecular weight of 263.41 g/mol, XLogP of 3.43, 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-phenylsulfanylethyl)azepan-2-one is sourced from PubChem (CID 24789469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).