5-(benzenesulfinyl)-5-chloro-4-methoxypentan-2-one

C12H15ClO3S — CID 20802090

IUPAC5-(benzenesulfinyl)-5-chloro-4-methoxypentan-2-one
SMILESCOC(CC(C)=O)C(Cl)S(=O)c1ccccc1
InChIInChI=1S/C12H15ClO3S/c1-9(14)8-11(16-2)12(13)17(15)10-6-4-3-5-7-10/h3-7,11-12H,8H2,1-2H3
InChIKeyUJALVPGIIJPJEL-UHFFFAOYSA-N
MW274.77 g/mol
LogP2.35
Rot. Bonds6

About 5-(benzenesulfinyl)-5-chloro-4-methoxypentan-2-one

5-(benzenesulfinyl)-5-chloro-4-methoxypentan-2-one (PubChem CID 20802090) has the molecular formula C12H15ClO3S and a molecular weight of 274.77 g/mol. Its IUPAC name is 5-(benzenesulfinyl)-5-chloro-4-methoxypentan-2-one.

Molecular Properties

Compound Name5-(benzenesulfinyl)-5-chloro-4-methoxypentan-2-one
PubChem CID20802090
Molecular FormulaC12H15ClO3S
Molecular Weight274.77 g/mol
Exact Mass274.04
IUPAC Name5-(benzenesulfinyl)-5-chloro-4-methoxypentan-2-one
SMILESCOC(CC(C)=O)C(Cl)S(=O)c1ccccc1
InChIInChI=1S/C12H15ClO3S/c1-9(14)8-11(16-2)12(13)17(15)10-6-4-3-5-7-10/h3-7,11-12H,8H2,1-2H3
InChIKeyUJALVPGIIJPJEL-UHFFFAOYSA-N
XLogP2.35
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.77
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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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)sulfinyl-4-methoxyhexan-2-one
CID 23531605
6-(4-Fluorophenyl)sulfinyl-4-methoxyhexan-2-one
CID 23531608
1-(Benzenesulfinyl)-1-chloropentan-2-ol
CID 12332250
1-Chloro-4-phenylsulfanylpentan-2-one
CID 13811588
4-Methoxy-4-phenylsulfanylbutan-2-one
CID 134855251
3-(Benzenesulfonyl)-4-methoxybutan-2-one
CID 5323939
4-Methoxy-1-phenylsulfanylbutan-2-one
CID 14068897
(3S)-3-(benzenesulfonyl)-4-methoxybutan-2-one
CID 15939088

Frequently Asked Questions

What is the IUPAC name of 5-(benzenesulfinyl)-5-chloro-4-methoxypentan-2-one?
The IUPAC name of 5-(benzenesulfinyl)-5-chloro-4-methoxypentan-2-one (CID 20802090) is 5-(benzenesulfinyl)-5-chloro-4-methoxypentan-2-one.
What is the SMILES notation for 5-(benzenesulfinyl)-5-chloro-4-methoxypentan-2-one?
The canonical SMILES for 5-(benzenesulfinyl)-5-chloro-4-methoxypentan-2-one is COC(CC(C)=O)C(Cl)S(=O)c1ccccc1.
What is the InChIKey of 5-(benzenesulfinyl)-5-chloro-4-methoxypentan-2-one?
The InChIKey is UJALVPGIIJPJEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO3S/c1-9(14)8-11(16-2)12(13)17(15)10-6-4-3-5-7-10/h3-7,11-12H,8H2,1-2H3.
What are the key properties of 5-(benzenesulfinyl)-5-chloro-4-methoxypentan-2-one?
5-(benzenesulfinyl)-5-chloro-4-methoxypentan-2-one has a molecular weight of 274.77 g/mol, XLogP of 2.35, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzenesulfinyl)-5-chloro-4-methoxypentan-2-one is sourced from PubChem (CID 20802090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).