1-(azepan-1-yl)-2-(2,6-dichlorophenyl)sulfanylethanone

C14H17Cl2NOS — CID 112778036

IUPAC1-(azepan-1-yl)-2-(2,6-dichlorophenyl)sulfanylethanone
SMILESO=C(CSc1c(Cl)cccc1Cl)N1CCCCCC1
InChIInChI=1S/C14H17Cl2NOS/c15-11-6-5-7-12(16)14(11)19-10-13(18)17-8-3-1-2-4-9-17/h5-7H,1-4,8-10H2
InChIKeyKRIULJCLSJUGMA-UHFFFAOYSA-N
MW318.27 g/mol
LogP4.49
Rot. Bonds3

About 1-(azepan-1-yl)-2-(2,6-dichlorophenyl)sulfanylethanone

1-(azepan-1-yl)-2-(2,6-dichlorophenyl)sulfanylethanone (PubChem CID 112778036) has the molecular formula C14H17Cl2NOS and a molecular weight of 318.27 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-(2,6-dichlorophenyl)sulfanylethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-(2,6-dichlorophenyl)sulfanylethanone
PubChem CID112778036
Molecular FormulaC14H17Cl2NOS
Molecular Weight318.27 g/mol
Exact Mass317.04
IUPAC Name1-(azepan-1-yl)-2-(2,6-dichlorophenyl)sulfanylethanone
SMILESO=C(CSc1c(Cl)cccc1Cl)N1CCCCCC1
InChIInChI=1S/C14H17Cl2NOS/c15-11-6-5-7-12(16)14(11)19-10-13(18)17-8-3-1-2-4-9-17/h5-7H,1-4,8-10H2
InChIKeyKRIULJCLSJUGMA-UHFFFAOYSA-N
XLogP4.49
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.27
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-(azepan-1-yl)-2-(2,6-dichlorophenyl)sulfanylethanone 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

2-(2-chlorophenyl)sulfanyl-1-pyrrolidin-1-ylethanone
CID 2341550
azepan-1-yl-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]methanone
CID 11990096
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-piperidin-1-ylethanone
CID 838643
1'-[2-(2,6-dichlorophenyl)sulfanylacetyl]spiro[1H-indole-3,4'-piperidine]-2-one
CID 59862912
3-(azepan-1-yl)-N-(2,6-dichlorophenyl)-3-oxopropanamide
CID 108952754
N-(2,6-dichlorophenyl)-3-oxo-3-piperidin-1-ylpropanamide
CID 108942484
4-[2-(azocan-1-yl)-2-oxoethyl]sulfanylbenzoic acid
CID 43242305
2-(2-fluorophenyl)sulfanyl-1-pyrrolidin-1-ylethanone
CID 39965228
2-(2,6-dichlorophenoxy)-1-pyrrolidin-1-ylethanone
CID 78765489
2-(3-acetylphenyl)sulfanyl-1-(azepan-1-yl)ethanone
CID 64663107
5-[2-(azetidin-1-yl)-2-oxoethyl]sulfanyl-2-chlorobenzoic acid
CID 113371637
[2-(azepan-1-yl)-2-oxoethyl] 2,6-dichlorobenzoate
CID 4132408

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-(2,6-dichlorophenyl)sulfanylethanone?
The IUPAC name of 1-(azepan-1-yl)-2-(2,6-dichlorophenyl)sulfanylethanone (CID 112778036) is 1-(azepan-1-yl)-2-(2,6-dichlorophenyl)sulfanylethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-(2,6-dichlorophenyl)sulfanylethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-(2,6-dichlorophenyl)sulfanylethanone is O=C(CSc1c(Cl)cccc1Cl)N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-2-(2,6-dichlorophenyl)sulfanylethanone?
The InChIKey is KRIULJCLSJUGMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl2NOS/c15-11-6-5-7-12(16)14(11)19-10-13(18)17-8-3-1-2-4-9-17/h5-7H,1-4,8-10H2.
What are the key properties of 1-(azepan-1-yl)-2-(2,6-dichlorophenyl)sulfanylethanone?
1-(azepan-1-yl)-2-(2,6-dichlorophenyl)sulfanylethanone has a molecular weight of 318.27 g/mol, XLogP of 4.49, 3 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-(2,6-dichlorophenyl)sulfanylethanone is sourced from PubChem (CID 112778036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).