1-(azepan-1-yl)-2-[(3-methylphenyl)methylsulfanyl]ethanone

C16H23NOS — CID 60634792

IUPAC1-(azepan-1-yl)-2-[(3-methylphenyl)methylsulfanyl]ethanone
SMILESCc1cccc(CSCC(=O)N2CCCCCC2)c1
InChIInChI=1S/C16H23NOS/c1-14-7-6-8-15(11-14)12-19-13-16(18)17-9-4-2-3-5-10-17/h6-8,11H,2-5,9-10,12-13H2,1H3
InChIKeyQTIOEWLVIHKRTP-UHFFFAOYSA-N
MW277.43 g/mol
LogP3.63
Rot. Bonds4

About 1-(azepan-1-yl)-2-[(3-methylphenyl)methylsulfanyl]ethanone

1-(azepan-1-yl)-2-[(3-methylphenyl)methylsulfanyl]ethanone (PubChem CID 60634792) has the molecular formula C16H23NOS and a molecular weight of 277.43 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-[(3-methylphenyl)methylsulfanyl]ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-[(3-methylphenyl)methylsulfanyl]ethanone
PubChem CID60634792
Molecular FormulaC16H23NOS
Molecular Weight277.43 g/mol
Exact Mass277.15
IUPAC Name1-(azepan-1-yl)-2-[(3-methylphenyl)methylsulfanyl]ethanone
SMILESCc1cccc(CSCC(=O)N2CCCCCC2)c1
InChIInChI=1S/C16H23NOS/c1-14-7-6-8-15(11-14)12-19-13-16(18)17-9-4-2-3-5-10-17/h6-8,11H,2-5,9-10,12-13H2,1H3
InChIKeyQTIOEWLVIHKRTP-UHFFFAOYSA-N
XLogP3.63
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 ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-(azepan-1-yl)-2-[(3-methylphenyl)methylsulfanyl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-[(3-methylphenyl)methylsulfanyl]acetyl]pyrrolidine-3-carboxylic acid
CID 63032493
3-[[2-(azepan-1-yl)-2-oxoethyl]sulfanylmethyl]benzoic acid
CID 94804343
1-[4-(furan-3-carbonyl)piperazin-1-yl]-2-[(3-methylphenyl)methylsulfanyl]ethanone
CID 134021902
1-[4-(3-fluorobenzoyl)piperazin-1-yl]-2-[(3-methylphenyl)methylsulfanyl]ethanone
CID 32520597
N-(2-aminoethyl)-1-[2-[(3-methylphenyl)methylsulfanyl]acetyl]piperidine-3-carboxamide;hydrochloride
CID 119480953
4-[2-[(3-methylphenyl)methylsulfanyl]acetyl]piperazin-2-one
CID 31095104
1-[4-(4-methoxybenzoyl)piperidin-1-yl]-2-[(3-methylphenyl)methylsulfanyl]ethanone
CID 25472870
7-(3-methylphenyl)-1-pyrrolidin-1-ylheptan-1-one
CID 155528442
2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-1-piperidin-1-ylethanone
CID 78793298
2-[(3-chlorophenyl)methylsulfanyl]-1-(4-methyl-1,4-diazepan-1-yl)ethanone
CID 112791423
2-[4-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]piperazin-1-yl]-1-piperidin-1-ylpropan-1-one
CID 86891190
2-[(3,4-dichlorophenyl)methylsulfanyl]-1-pyrrolidin-1-ylethanone
CID 17309826

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-[(3-methylphenyl)methylsulfanyl]ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-[(3-methylphenyl)methylsulfanyl]ethanone (CID 60634792) is 1-(azepan-1-yl)-2-[(3-methylphenyl)methylsulfanyl]ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-[(3-methylphenyl)methylsulfanyl]ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-[(3-methylphenyl)methylsulfanyl]ethanone is Cc1cccc(CSCC(=O)N2CCCCCC2)c1.
What is the InChIKey of 1-(azepan-1-yl)-2-[(3-methylphenyl)methylsulfanyl]ethanone?
The InChIKey is QTIOEWLVIHKRTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NOS/c1-14-7-6-8-15(11-14)12-19-13-16(18)17-9-4-2-3-5-10-17/h6-8,11H,2-5,9-10,12-13H2,1H3.
What are the key properties of 1-(azepan-1-yl)-2-[(3-methylphenyl)methylsulfanyl]ethanone?
1-(azepan-1-yl)-2-[(3-methylphenyl)methylsulfanyl]ethanone has a molecular weight of 277.43 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-[(3-methylphenyl)methylsulfanyl]ethanone is sourced from PubChem (CID 60634792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).