6-(benzenesulfinyl)-6-chloro-4-methoxyhexan-2-one

C13H17ClO3S — CID 20802098

IUPAC6-(benzenesulfinyl)-6-chloro-4-methoxyhexan-2-one
SMILESCOC(CC(C)=O)CC(Cl)S(=O)c1ccccc1
InChIInChI=1S/C13H17ClO3S/c1-10(15)8-11(17-2)9-13(14)18(16)12-6-4-3-5-7-12/h3-7,11,13H,8-9H2,1-2H3
InChIKeyYPFHWCVTYJZBSQ-UHFFFAOYSA-N
MW288.80 g/mol
LogP2.74
Rot. Bonds7

About 6-(benzenesulfinyl)-6-chloro-4-methoxyhexan-2-one

6-(benzenesulfinyl)-6-chloro-4-methoxyhexan-2-one (PubChem CID 20802098) has the molecular formula C13H17ClO3S and a molecular weight of 288.80 g/mol. Its IUPAC name is 6-(benzenesulfinyl)-6-chloro-4-methoxyhexan-2-one.

Molecular Properties

Compound Name6-(benzenesulfinyl)-6-chloro-4-methoxyhexan-2-one
PubChem CID20802098
Molecular FormulaC13H17ClO3S
Molecular Weight288.80 g/mol
Exact Mass288.06
IUPAC Name6-(benzenesulfinyl)-6-chloro-4-methoxyhexan-2-one
SMILESCOC(CC(C)=O)CC(Cl)S(=O)c1ccccc1
InChIInChI=1S/C13H17ClO3S/c1-10(15)8-11(17-2)9-13(14)18(16)12-6-4-3-5-7-12/h3-7,11,13H,8-9H2,1-2H3
InChIKeyYPFHWCVTYJZBSQ-UHFFFAOYSA-N
XLogP2.74
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.80
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-(benzenesulfinyl)-6-chloro-4-methoxyhexan-2-one 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

6,6-Dichloro-6-(4-fluorophenyl)sulfinyl-4-methoxyhexan-2-one
CID 20802095
6,6-Dichloro-6-(4-fluorophenyl)sulfonyl-4-methoxyhexan-2-one
CID 20802096
6-Chloro-6-(4-fluorophenyl)sulfinyl-4-methoxyhexan-2-one
CID 20802103
6-Chloro-6-(4-fluorophenyl)sulfonyl-4-methoxyhexan-2-one
CID 20802104
6-(3-Fluorophenyl)sulfanyl-4-methoxyhexan-2-one
CID 23531604
6-(3-Fluorophenyl)sulfinyl-4-methoxyhexan-2-one
CID 23531605
6-(3-Fluorophenyl)sulfonyl-4-methoxyhexan-2-one
CID 23531606
6-(4-Fluorophenyl)sulfanyl-4-methoxyhexan-2-one
CID 23531607
6-(4-Fluorophenyl)sulfinyl-4-methoxyhexan-2-one
CID 23531608
6-(4-Fluorophenyl)sulfonyl-4-methoxyhexan-2-one
CID 23531609
(E)-9-(benzenesulfonyl)-1-chloronon-8-en-4-one
CID 154707785
1-(Benzenesulfinyl)-1-chloro-4-methylhexan-2-one
CID 10891027

Frequently Asked Questions

What is the IUPAC name of 6-(benzenesulfinyl)-6-chloro-4-methoxyhexan-2-one?
The IUPAC name of 6-(benzenesulfinyl)-6-chloro-4-methoxyhexan-2-one (CID 20802098) is 6-(benzenesulfinyl)-6-chloro-4-methoxyhexan-2-one.
What is the SMILES notation for 6-(benzenesulfinyl)-6-chloro-4-methoxyhexan-2-one?
The canonical SMILES for 6-(benzenesulfinyl)-6-chloro-4-methoxyhexan-2-one is COC(CC(C)=O)CC(Cl)S(=O)c1ccccc1.
What is the InChIKey of 6-(benzenesulfinyl)-6-chloro-4-methoxyhexan-2-one?
The InChIKey is YPFHWCVTYJZBSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO3S/c1-10(15)8-11(17-2)9-13(14)18(16)12-6-4-3-5-7-12/h3-7,11,13H,8-9H2,1-2H3.
What are the key properties of 6-(benzenesulfinyl)-6-chloro-4-methoxyhexan-2-one?
6-(benzenesulfinyl)-6-chloro-4-methoxyhexan-2-one has a molecular weight of 288.80 g/mol, XLogP of 2.74, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(benzenesulfinyl)-6-chloro-4-methoxyhexan-2-one is sourced from PubChem (CID 20802098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).