1-(2-chlorophenyl)-2-pentylsulfinylethanone

C13H17ClO2S — CID 107765619

IUPAC1-(2-chlorophenyl)-2-pentylsulfinylethanone
SMILESCCCCCS(=O)CC(=O)c1ccccc1Cl
InChIInChI=1S/C13H17ClO2S/c1-2-3-6-9-17(16)10-13(15)11-7-4-5-8-12(11)14/h4-5,7-8H,2-3,6,9-10H2,1H3
InChIKeyVIQIPDYTZQSYEV-UHFFFAOYSA-N
MW272.80 g/mol
LogP3.46
Rot. Bonds7

About 1-(2-chlorophenyl)-2-pentylsulfinylethanone

1-(2-chlorophenyl)-2-pentylsulfinylethanone (PubChem CID 107765619) has the molecular formula C13H17ClO2S and a molecular weight of 272.80 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-2-pentylsulfinylethanone.

Molecular Properties

Compound Name1-(2-chlorophenyl)-2-pentylsulfinylethanone
PubChem CID107765619
Molecular FormulaC13H17ClO2S
Molecular Weight272.80 g/mol
Exact Mass272.06
IUPAC Name1-(2-chlorophenyl)-2-pentylsulfinylethanone
SMILESCCCCCS(=O)CC(=O)c1ccccc1Cl
InChIInChI=1S/C13H17ClO2S/c1-2-3-6-9-17(16)10-13(15)11-7-4-5-8-12(11)14/h4-5,7-8H,2-3,6,9-10H2,1H3
InChIKeyVIQIPDYTZQSYEV-UHFFFAOYSA-N
XLogP3.46
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.80
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-(2-chlorophenyl)-2-pentylsulfinylethanone 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-fluorophenyl)-2-pentylsulfinylethanone
CID 107765698
1-(2-chlorophenyl)-2-(3-methylbutylsulfinyl)ethanone
CID 107768059
1-(2-chlorophenyl)dodecan-1-one
CID 114963350
1-(4-fluorophenyl)-2-pentylsulfinylethanone
CID 107764510
2-[butyl(ethyl)amino]-1-(2-chlorophenyl)ethanone
CID 43219892
2-[butan-2-yl(butyl)amino]-1-(2-chlorophenyl)ethanone
CID 54941329
N-(4-amino-2-chlorophenyl)-2-pentylsulfinylacetamide
CID 107753561
2-chloro-N-undecylbenzamide
CID 3373978
N-butyl-2-chloro-N-ethylbenzamide
CID 2164666
3-(2-chlorophenyl)-3-oxopropanoyl chloride
CID 175437558
2-butylsulfinyl-1-(2-methoxy-4-methylphenyl)ethanone
CID 64640336
2-[butan-2-yl(ethyl)amino]-1-(2-chlorophenyl)ethanone
CID 43796012

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-2-pentylsulfinylethanone?
The IUPAC name of 1-(2-chlorophenyl)-2-pentylsulfinylethanone (CID 107765619) is 1-(2-chlorophenyl)-2-pentylsulfinylethanone.
What is the SMILES notation for 1-(2-chlorophenyl)-2-pentylsulfinylethanone?
The canonical SMILES for 1-(2-chlorophenyl)-2-pentylsulfinylethanone is CCCCCS(=O)CC(=O)c1ccccc1Cl.
What is the InChIKey of 1-(2-chlorophenyl)-2-pentylsulfinylethanone?
The InChIKey is VIQIPDYTZQSYEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO2S/c1-2-3-6-9-17(16)10-13(15)11-7-4-5-8-12(11)14/h4-5,7-8H,2-3,6,9-10H2,1H3.
What are the key properties of 1-(2-chlorophenyl)-2-pentylsulfinylethanone?
1-(2-chlorophenyl)-2-pentylsulfinylethanone has a molecular weight of 272.80 g/mol, XLogP of 3.46, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-2-pentylsulfinylethanone is sourced from PubChem (CID 107765619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).