6-chloro-4-methoxy-6-(4-methylphenyl)sulfinylhexan-2-one

C14H19ClO3S — CID 20802101

IUPAC6-chloro-4-methoxy-6-(4-methylphenyl)sulfinylhexan-2-one
SMILESCOC(CC(C)=O)CC(Cl)S(=O)c1ccc(C)cc1
InChIInChI=1S/C14H19ClO3S/c1-10-4-6-13(7-5-10)19(17)14(15)9-12(18-3)8-11(2)16/h4-7,12,14H,8-9H2,1-3H3
InChIKeyWIOGWIVWGOVIIH-UHFFFAOYSA-N
MW302.82 g/mol
LogP3.05
Rot. Bonds7

About 6-chloro-4-methoxy-6-(4-methylphenyl)sulfinylhexan-2-one

6-chloro-4-methoxy-6-(4-methylphenyl)sulfinylhexan-2-one (PubChem CID 20802101) has the molecular formula C14H19ClO3S and a molecular weight of 302.82 g/mol. Its IUPAC name is 6-chloro-4-methoxy-6-(4-methylphenyl)sulfinylhexan-2-one.

Molecular Properties

Compound Name6-chloro-4-methoxy-6-(4-methylphenyl)sulfinylhexan-2-one
PubChem CID20802101
Molecular FormulaC14H19ClO3S
Molecular Weight302.82 g/mol
Exact Mass302.07
IUPAC Name6-chloro-4-methoxy-6-(4-methylphenyl)sulfinylhexan-2-one
SMILESCOC(CC(C)=O)CC(Cl)S(=O)c1ccc(C)cc1
InChIInChI=1S/C14H19ClO3S/c1-10-4-6-13(7-5-10)19(17)14(15)9-12(18-3)8-11(2)16/h4-7,12,14H,8-9H2,1-3H3
InChIKeyWIOGWIVWGOVIIH-UHFFFAOYSA-N
XLogP3.05
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.82
LogP ≤ 53.05
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

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CID 129743912
5-p-Tolylthio-4-methoxypentan-2-one
CID 13353868
6-Chloro-6-(4-fluorophenyl)sulfinyl-4-methoxyhexan-2-one
CID 20802103
6-Chloro-6-(4-fluorophenyl)sulfonyl-4-methoxyhexan-2-one
CID 20802104
1-Chloro-4-(4-methylphenyl)sulfanylpentan-2-one
CID 13811589
2-Chloro-5-(p-tolylsulfonylmethyl)tetrahydrofuran
CID 129797652
(Z)-1-chloro-1-(4-methylphenyl)sulfinyloctadec-10-en-2-one
CID 134876087
1-Chloro-1,1-difluoro-3-(4-methylphenyl)sulfinylhept-6-en-2-one
CID 10041716
(3S)-1,1-dichloro-1-fluoro-3-[(R)-(4-methylphenyl)sulfinyl]hept-6-en-2-one
CID 10449714
1-(Benzenesulfinyl)-1-chloro-4-methylhexan-2-one
CID 10891027
(Z)-1-chloro-1-(4-methylphenyl)sulfinylnonadec-10-en-2-one
CID 10928511
Tert-butyl 4-chloro-3,3-dimethyl-4-(4-methylphenyl)sulfinylbutanoate
CID 11772325

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-methoxy-6-(4-methylphenyl)sulfinylhexan-2-one?
The IUPAC name of 6-chloro-4-methoxy-6-(4-methylphenyl)sulfinylhexan-2-one (CID 20802101) is 6-chloro-4-methoxy-6-(4-methylphenyl)sulfinylhexan-2-one.
What is the SMILES notation for 6-chloro-4-methoxy-6-(4-methylphenyl)sulfinylhexan-2-one?
The canonical SMILES for 6-chloro-4-methoxy-6-(4-methylphenyl)sulfinylhexan-2-one is COC(CC(C)=O)CC(Cl)S(=O)c1ccc(C)cc1.
What is the InChIKey of 6-chloro-4-methoxy-6-(4-methylphenyl)sulfinylhexan-2-one?
The InChIKey is WIOGWIVWGOVIIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClO3S/c1-10-4-6-13(7-5-10)19(17)14(15)9-12(18-3)8-11(2)16/h4-7,12,14H,8-9H2,1-3H3.
What are the key properties of 6-chloro-4-methoxy-6-(4-methylphenyl)sulfinylhexan-2-one?
6-chloro-4-methoxy-6-(4-methylphenyl)sulfinylhexan-2-one has a molecular weight of 302.82 g/mol, XLogP of 3.05, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-methoxy-6-(4-methylphenyl)sulfinylhexan-2-one is sourced from PubChem (CID 20802101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).