2-(3-acetylphenyl)sulfanyl-1-(azepan-1-yl)ethanone

C16H21NO2S — CID 64663107

IUPAC2-(3-acetylphenyl)sulfanyl-1-(azepan-1-yl)ethanone
SMILESCC(=O)c1cccc(SCC(=O)N2CCCCCC2)c1
InChIInChI=1S/C16H21NO2S/c1-13(18)14-7-6-8-15(11-14)20-12-16(19)17-9-4-2-3-5-10-17/h6-8,11H,2-5,9-10,12H2,1H3
InChIKeyZLVBPQFZELNSAL-UHFFFAOYSA-N
MW291.42 g/mol
LogP3.38
Rot. Bonds4

About 2-(3-acetylphenyl)sulfanyl-1-(azepan-1-yl)ethanone

2-(3-acetylphenyl)sulfanyl-1-(azepan-1-yl)ethanone (PubChem CID 64663107) has the molecular formula C16H21NO2S and a molecular weight of 291.42 g/mol. Its IUPAC name is 2-(3-acetylphenyl)sulfanyl-1-(azepan-1-yl)ethanone.

Molecular Properties

Compound Name2-(3-acetylphenyl)sulfanyl-1-(azepan-1-yl)ethanone
PubChem CID64663107
Molecular FormulaC16H21NO2S
Molecular Weight291.42 g/mol
Exact Mass291.13
IUPAC Name2-(3-acetylphenyl)sulfanyl-1-(azepan-1-yl)ethanone
SMILESCC(=O)c1cccc(SCC(=O)N2CCCCCC2)c1
InChIInChI=1S/C16H21NO2S/c1-13(18)14-7-6-8-15(11-14)20-12-16(19)17-9-4-2-3-5-10-17/h6-8,11H,2-5,9-10,12H2,1H3
InChIKeyZLVBPQFZELNSAL-UHFFFAOYSA-N
XLogP3.38
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-piperidin-1-yl-2-[3-[(propan-2-ylamino)methyl]phenyl]sulfanylethanone
CID 66348467
1-(azepan-1-yl)-2-naphthalen-2-ylsulfanylethanone
CID 56736237
N-(3-acetylphenyl)-3-oxo-3-piperidin-1-ylpropanamide
CID 108942443
2-(3-acetylphenyl)sulfanyl-1-pyrrolidin-1-ylpropan-1-one
CID 64661117
2-(3-acetylphenyl)sulfanyl-N-methylacetamide
CID 64660516
1-[3-(2-bromoprop-2-enylsulfanyl)phenyl]ethanone
CID 64661289
4-[2-(azocan-1-yl)-2-oxoethyl]sulfanylbenzoic acid
CID 43242305
N-(3-acetylphenyl)-N-[2-(azepan-1-yl)-2-oxoethyl]acetamide
CID 113175452
2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-1-piperidin-1-ylethanone
CID 60652389
1-(azepan-1-yl)-2-(2,6-dichlorophenyl)sulfanylethanone
CID 112778036
1-(4-acetylpiperazin-1-yl)-2-phenylsulfanylethanone
CID 39073681
4-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoic acid
CID 16791377

Frequently Asked Questions

What is the IUPAC name of 2-(3-acetylphenyl)sulfanyl-1-(azepan-1-yl)ethanone?
The IUPAC name of 2-(3-acetylphenyl)sulfanyl-1-(azepan-1-yl)ethanone (CID 64663107) is 2-(3-acetylphenyl)sulfanyl-1-(azepan-1-yl)ethanone.
What is the SMILES notation for 2-(3-acetylphenyl)sulfanyl-1-(azepan-1-yl)ethanone?
The canonical SMILES for 2-(3-acetylphenyl)sulfanyl-1-(azepan-1-yl)ethanone is CC(=O)c1cccc(SCC(=O)N2CCCCCC2)c1.
What is the InChIKey of 2-(3-acetylphenyl)sulfanyl-1-(azepan-1-yl)ethanone?
The InChIKey is ZLVBPQFZELNSAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2S/c1-13(18)14-7-6-8-15(11-14)20-12-16(19)17-9-4-2-3-5-10-17/h6-8,11H,2-5,9-10,12H2,1H3.
What are the key properties of 2-(3-acetylphenyl)sulfanyl-1-(azepan-1-yl)ethanone?
2-(3-acetylphenyl)sulfanyl-1-(azepan-1-yl)ethanone has a molecular weight of 291.42 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-acetylphenyl)sulfanyl-1-(azepan-1-yl)ethanone is sourced from PubChem (CID 64663107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).