1-(2-chlorophenyl)sulfanyl-5,5-dimethylhexan-2-one

C14H19ClOS — CID 66140142

IUPAC1-(2-chlorophenyl)sulfanyl-5,5-dimethylhexan-2-one
SMILESCC(C)(C)CCC(=O)CSc1ccccc1Cl
InChIInChI=1S/C14H19ClOS/c1-14(2,3)9-8-11(16)10-17-13-7-5-4-6-12(13)15/h4-7H,8-10H2,1-3H3
InChIKeyMNKOCTVOJPKZLO-UHFFFAOYSA-N
MW270.82 g/mol
LogP4.83
Rot. Bonds5

About 1-(2-chlorophenyl)sulfanyl-5,5-dimethylhexan-2-one

1-(2-chlorophenyl)sulfanyl-5,5-dimethylhexan-2-one (PubChem CID 66140142) has the molecular formula C14H19ClOS and a molecular weight of 270.82 g/mol. Its IUPAC name is 1-(2-chlorophenyl)sulfanyl-5,5-dimethylhexan-2-one.

Molecular Properties

Compound Name1-(2-chlorophenyl)sulfanyl-5,5-dimethylhexan-2-one
PubChem CID66140142
Molecular FormulaC14H19ClOS
Molecular Weight270.82 g/mol
Exact Mass270.08
IUPAC Name1-(2-chlorophenyl)sulfanyl-5,5-dimethylhexan-2-one
SMILESCC(C)(C)CCC(=O)CSc1ccccc1Cl
InChIInChI=1S/C14H19ClOS/c1-14(2,3)9-8-11(16)10-17-13-7-5-4-6-12(13)15/h4-7H,8-10H2,1-3H3
InChIKeyMNKOCTVOJPKZLO-UHFFFAOYSA-N
XLogP4.83
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.82
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-chlorophenyl)sulfanyl-5-methoxy-5-methylhexan-2-one
CID 103035352
1-(2-chlorophenyl)sulfanylheptan-2-one
CID 66139360
ethyl 5-(2-chlorophenyl)sulfanyl-4-oxopentanoate
CID 66323392
1-(2-chlorophenyl)sulfanyl-6,6-dimethylhept-4-yn-2-one
CID 114190125
1-(2-chlorophenyl)sulfanyl-3-methoxypropan-2-one
CID 79566355
6,6-dimethyl-1-(2-methylphenyl)sulfanylheptan-2-one
CID 114209828
1-(2-chlorophenyl)sulfanyl-4-methylpent-4-en-2-one
CID 79177144
2-(2-chlorophenyl)sulfanyl-N-(4-hydroxy-2-methylbutan-2-yl)acetamide
CID 115870141
3-[[2-(2-chlorophenyl)sulfanylacetyl]amino]-2,2,3-trimethylbutanoic acid
CID 65261702
1-(4-chlorophenyl)-3-(2-chlorophenyl)sulfanylpropan-2-one
CID 66140332
4-(2-chlorophenyl)sulfanyl-3-methylbut-2-enoic acid
CID 76975138
1-(2-chlorophenyl)sulfanyl-5,5-dimethylhexan-2-ol
CID 114212099

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)sulfanyl-5,5-dimethylhexan-2-one?
The IUPAC name of 1-(2-chlorophenyl)sulfanyl-5,5-dimethylhexan-2-one (CID 66140142) is 1-(2-chlorophenyl)sulfanyl-5,5-dimethylhexan-2-one.
What is the SMILES notation for 1-(2-chlorophenyl)sulfanyl-5,5-dimethylhexan-2-one?
The canonical SMILES for 1-(2-chlorophenyl)sulfanyl-5,5-dimethylhexan-2-one is CC(C)(C)CCC(=O)CSc1ccccc1Cl.
What is the InChIKey of 1-(2-chlorophenyl)sulfanyl-5,5-dimethylhexan-2-one?
The InChIKey is MNKOCTVOJPKZLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClOS/c1-14(2,3)9-8-11(16)10-17-13-7-5-4-6-12(13)15/h4-7H,8-10H2,1-3H3.
What are the key properties of 1-(2-chlorophenyl)sulfanyl-5,5-dimethylhexan-2-one?
1-(2-chlorophenyl)sulfanyl-5,5-dimethylhexan-2-one has a molecular weight of 270.82 g/mol, XLogP of 4.83, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)sulfanyl-5,5-dimethylhexan-2-one is sourced from PubChem (CID 66140142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).