1-[(1S,2S)-1-(benzenesulfonyl)-2-methylcyclopropyl]-2-methylpropan-1-one

C14H18O3S — CID 102122715

IUPAC1-[(1S,2S)-1-(benzenesulfonyl)-2-methylcyclopropyl]-2-methylpropan-1-one
SMILESCC(C)C(=O)[C@]1(S(=O)(=O)c2ccccc2)C[C@@H]1C
InChIInChI=1S/C14H18O3S/c1-10(2)13(15)14(9-11(14)3)18(16,17)12-7-5-4-6-8-12/h4-8,10-11H,9H2,1-3H3/t11-,14-/m0/s1
InChIKeyYDPIWVNGDSFOPY-FZMZJTMJSA-N
MW266.36 g/mol
LogP2.46
Rot. Bonds4

About 1-[(1S,2S)-1-(benzenesulfonyl)-2-methylcyclopropyl]-2-methylpropan-1-one

1-[(1S,2S)-1-(benzenesulfonyl)-2-methylcyclopropyl]-2-methylpropan-1-one (PubChem CID 102122715) has the molecular formula C14H18O3S and a molecular weight of 266.36 g/mol. Its IUPAC name is 1-[(1S,2S)-1-(benzenesulfonyl)-2-methylcyclopropyl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[(1S,2S)-1-(benzenesulfonyl)-2-methylcyclopropyl]-2-methylpropan-1-one
PubChem CID102122715
Molecular FormulaC14H18O3S
Molecular Weight266.36 g/mol
Exact Mass266.10
IUPAC Name1-[(1S,2S)-1-(benzenesulfonyl)-2-methylcyclopropyl]-2-methylpropan-1-one
SMILESCC(C)C(=O)[C@]1(S(=O)(=O)c2ccccc2)C[C@@H]1C
InChIInChI=1S/C14H18O3S/c1-10(2)13(15)14(9-11(14)3)18(16,17)12-7-5-4-6-8-12/h4-8,10-11H,9H2,1-3H3/t11-,14-/m0/s1
InChIKeyYDPIWVNGDSFOPY-FZMZJTMJSA-N
XLogP2.46
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.36
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(1S,2S)-1-(benzenesulfonyl)-2-methylcyclopropyl]octan-1-one
CID 102122716
methyl 1-(benzenesulfonyl)-2-(difluoromethyl)cyclopropane-1-carboxylate
CID 122208591
methyl 1-[4-(1-methoxycarbonyl-2-methylcyclopropyl)sulfonylphenyl]sulfonyl-2-methylcyclopropane-1-carboxylate
CID 118199289
(1R,2R,3R)-3-(benzenesulfonyl)-2-methylbicyclo[1.1.0]butane-1-carboxylic acid
CID 14320205
methyl (2S,4R)-2-(benzenesulfonyl)-1-hydroxy-4-methoxypyrrolidine-2-carboxylate
CID 67602322
cis-ethyl (1R,2S)-1-(benzenesulfonyl)-2-(trifluoromethyl)cyclopropane-1-carboxylate
CID 54577692
1-(benzenesulfonyl)cyclopropan-1-ol
CID 24799052
[(1R,2R)-2-(benzenesulfonyl)-1,2-dimethylcyclopropyl]sulfonylbenzene
CID 102329624
cis-(1S,2R)-1-amino-2-(benzenesulfonyl)cyclopropane-1-carboxylic acid
CID 99999201
[1-(benzenesulfonyl)-2-(difluoromethyl)cyclopropyl]sulfonylbenzene
CID 122208595
1-[1-(benzenesulfonyl)cyclobutyl]ethanone
CID 115042670
methyl 4-(benzenesulfonyl)bicyclo[2.2.2]octane-1-carboxylate
CID 59868052

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S)-1-(benzenesulfonyl)-2-methylcyclopropyl]-2-methylpropan-1-one?
The IUPAC name of 1-[(1S,2S)-1-(benzenesulfonyl)-2-methylcyclopropyl]-2-methylpropan-1-one (CID 102122715) is 1-[(1S,2S)-1-(benzenesulfonyl)-2-methylcyclopropyl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[(1S,2S)-1-(benzenesulfonyl)-2-methylcyclopropyl]-2-methylpropan-1-one?
The canonical SMILES for 1-[(1S,2S)-1-(benzenesulfonyl)-2-methylcyclopropyl]-2-methylpropan-1-one is CC(C)C(=O)[C@]1(S(=O)(=O)c2ccccc2)C[C@@H]1C.
What is the InChIKey of 1-[(1S,2S)-1-(benzenesulfonyl)-2-methylcyclopropyl]-2-methylpropan-1-one?
The InChIKey is YDPIWVNGDSFOPY-FZMZJTMJSA-N. The full InChI is InChI=1S/C14H18O3S/c1-10(2)13(15)14(9-11(14)3)18(16,17)12-7-5-4-6-8-12/h4-8,10-11H,9H2,1-3H3/t11-,14-/m0/s1.
What are the key properties of 1-[(1S,2S)-1-(benzenesulfonyl)-2-methylcyclopropyl]-2-methylpropan-1-one?
1-[(1S,2S)-1-(benzenesulfonyl)-2-methylcyclopropyl]-2-methylpropan-1-one has a molecular weight of 266.36 g/mol, XLogP of 2.46, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S)-1-(benzenesulfonyl)-2-methylcyclopropyl]-2-methylpropan-1-one is sourced from PubChem (CID 102122715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).