1-cyclohexyl-2-methyl-3-(2-methylphenyl)sulfonylpropan-1-one

C17H24O3S — CID 56980064

IUPAC1-cyclohexyl-2-methyl-3-(2-methylphenyl)sulfonylpropan-1-one
SMILESCc1ccccc1S(=O)(=O)CC(C)C(=O)C1CCCCC1
InChIInChI=1S/C17H24O3S/c1-13-8-6-7-11-16(13)21(19,20)12-14(2)17(18)15-9-4-3-5-10-15/h6-8,11,14-15H,3-5,9-10,12H2,1-2H3
InChIKeyLLJWVJFKWIMDTI-UHFFFAOYSA-N
MW308.44 g/mol
LogP3.55
Rot. Bonds5

About 1-cyclohexyl-2-methyl-3-(2-methylphenyl)sulfonylpropan-1-one

1-cyclohexyl-2-methyl-3-(2-methylphenyl)sulfonylpropan-1-one (PubChem CID 56980064) has the molecular formula C17H24O3S and a molecular weight of 308.44 g/mol. Its IUPAC name is 1-cyclohexyl-2-methyl-3-(2-methylphenyl)sulfonylpropan-1-one.

Molecular Properties

Compound Name1-cyclohexyl-2-methyl-3-(2-methylphenyl)sulfonylpropan-1-one
PubChem CID56980064
Molecular FormulaC17H24O3S
Molecular Weight308.44 g/mol
Exact Mass308.14
IUPAC Name1-cyclohexyl-2-methyl-3-(2-methylphenyl)sulfonylpropan-1-one
SMILESCc1ccccc1S(=O)(=O)CC(C)C(=O)C1CCCCC1
InChIInChI=1S/C17H24O3S/c1-13-8-6-7-11-16(13)21(19,20)12-14(2)17(18)15-9-4-3-5-10-15/h6-8,11,14-15H,3-5,9-10,12H2,1-2H3
InChIKeyLLJWVJFKWIMDTI-UHFFFAOYSA-N
XLogP3.55
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.44
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-cyclopentyl-N-methyl-2-(2-methylphenyl)sulfonylethanamine
CID 104754126
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(2R)-1-cyclohexyl-2-phenylpropan-1-one
CID 138970657
cyclopentyl-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]methanone
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CID 64899074
3-cyclooctyl-2-(2-methylphenyl)-3-oxopropanenitrile
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2-(2-methylphenyl)sulfonylacetamide
CID 47361891
cyclooctyl-(2-methylphenyl)methanone
CID 80602643
2-[2-[(2-methylphenyl)sulfonylmethyl]phenyl]acetic acid
CID 115461297
1-cycloheptyl-2-(2-methylphenyl)sulfanylethanone
CID 82932173
2-(2-chlorophenyl)sulfonyl-1-cyclohexylethanone
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4-cyclohexyl-3-methyl-4-oxobutanoic acid
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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-2-methyl-3-(2-methylphenyl)sulfonylpropan-1-one?
The IUPAC name of 1-cyclohexyl-2-methyl-3-(2-methylphenyl)sulfonylpropan-1-one (CID 56980064) is 1-cyclohexyl-2-methyl-3-(2-methylphenyl)sulfonylpropan-1-one.
What is the SMILES notation for 1-cyclohexyl-2-methyl-3-(2-methylphenyl)sulfonylpropan-1-one?
The canonical SMILES for 1-cyclohexyl-2-methyl-3-(2-methylphenyl)sulfonylpropan-1-one is Cc1ccccc1S(=O)(=O)CC(C)C(=O)C1CCCCC1.
What is the InChIKey of 1-cyclohexyl-2-methyl-3-(2-methylphenyl)sulfonylpropan-1-one?
The InChIKey is LLJWVJFKWIMDTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O3S/c1-13-8-6-7-11-16(13)21(19,20)12-14(2)17(18)15-9-4-3-5-10-15/h6-8,11,14-15H,3-5,9-10,12H2,1-2H3.
What are the key properties of 1-cyclohexyl-2-methyl-3-(2-methylphenyl)sulfonylpropan-1-one?
1-cyclohexyl-2-methyl-3-(2-methylphenyl)sulfonylpropan-1-one has a molecular weight of 308.44 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-2-methyl-3-(2-methylphenyl)sulfonylpropan-1-one is sourced from PubChem (CID 56980064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).