2-[(S)-(4-methylphenyl)sulfinyl]-1-[(1R,2S)-2-(2-phenylethyl)cyclopropyl]ethanone

C20H22O2S — CID 51032134

IUPAC2-[(S)-(4-methylphenyl)sulfinyl]-1-[(1R,2S)-2-(2-phenylethyl)cyclopropyl]ethanone
SMILESCc1ccc([S@@](=O)CC(=O)[C@@H]2C[C@@H]2CCc2ccccc2)cc1
InChIInChI=1S/C20H22O2S/c1-15-7-11-18(12-8-15)23(22)14-20(21)19-13-17(19)10-9-16-5-3-2-4-6-16/h2-8,11-12,17,19H,9-10,13-14H2,1H3/t17-,19+,23-/m0/s1
InChIKeyHVFUCLOGKRWEOY-GWJPWWOOSA-N
MW326.46 g/mol
LogP3.94
Rot. Bonds7

About 2-[(S)-(4-methylphenyl)sulfinyl]-1-[(1R,2S)-2-(2-phenylethyl)cyclopropyl]ethanone

2-[(S)-(4-methylphenyl)sulfinyl]-1-[(1R,2S)-2-(2-phenylethyl)cyclopropyl]ethanone (PubChem CID 51032134) has the molecular formula C20H22O2S and a molecular weight of 326.46 g/mol. Its IUPAC name is 2-[(S)-(4-methylphenyl)sulfinyl]-1-[(1R,2S)-2-(2-phenylethyl)cyclopropyl]ethanone.

Molecular Properties

Compound Name2-[(S)-(4-methylphenyl)sulfinyl]-1-[(1R,2S)-2-(2-phenylethyl)cyclopropyl]ethanone
PubChem CID51032134
Molecular FormulaC20H22O2S
Molecular Weight326.46 g/mol
Exact Mass326.13
IUPAC Name2-[(S)-(4-methylphenyl)sulfinyl]-1-[(1R,2S)-2-(2-phenylethyl)cyclopropyl]ethanone
SMILESCc1ccc([S@@](=O)CC(=O)[C@@H]2C[C@@H]2CCc2ccccc2)cc1
InChIInChI=1S/C20H22O2S/c1-15-7-11-18(12-8-15)23(22)14-20(21)19-13-17(19)10-9-16-5-3-2-4-6-16/h2-8,11-12,17,19H,9-10,13-14H2,1H3/t17-,19+,23-/m0/s1
InChIKeyHVFUCLOGKRWEOY-GWJPWWOOSA-N
XLogP3.94
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.46
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(1R)-2-(2-phenylethyl)cyclopropane-1-carboxylic acid
CID 67182121
1-methyl-4-[(R)-2-phenylethylsulfinyl]benzene
CID 14025349
1-methyl-4-(2-phenylethylsulfinyl)benzene
CID 14025348
1-[(2R)-2-[(2S)-2-[2-(4-methylphenyl)sulfinylacetyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 70049088
2-[(S)-(4-methylphenyl)sulfinyl]acetic acid
CID 54403067
2-(benzenesulfinyl)-1-cyclopropylethanone
CID 64637996
1-(2-methylphenyl)-2-(4-methylphenyl)sulfinylethanone
CID 12729207
2-(2-methylcyclopropyl)ethylbenzene
CID 15532829
(2S,3S)-2-methyl-1-(4-methylphenyl)sulfinyl-5-phenylpentan-3-ol
CID 101452810
1-[(3S,4R)-1-azabicyclo[2.2.1]heptan-3-yl]-2-(benzenesulfinyl)ethanone
CID 57210221
2-[2-(4-aminophenyl)ethyl]cyclopropane-1-carboxylic acid
CID 112718089
2-(2-phenylethyl)-4-[2-(4-propylcyclohexyl)ethyl]cyclohexane-1-carboxylic acid
CID 53426464

Frequently Asked Questions

What is the IUPAC name of 2-[(S)-(4-methylphenyl)sulfinyl]-1-[(1R,2S)-2-(2-phenylethyl)cyclopropyl]ethanone?
The IUPAC name of 2-[(S)-(4-methylphenyl)sulfinyl]-1-[(1R,2S)-2-(2-phenylethyl)cyclopropyl]ethanone (CID 51032134) is 2-[(S)-(4-methylphenyl)sulfinyl]-1-[(1R,2S)-2-(2-phenylethyl)cyclopropyl]ethanone.
What is the SMILES notation for 2-[(S)-(4-methylphenyl)sulfinyl]-1-[(1R,2S)-2-(2-phenylethyl)cyclopropyl]ethanone?
The canonical SMILES for 2-[(S)-(4-methylphenyl)sulfinyl]-1-[(1R,2S)-2-(2-phenylethyl)cyclopropyl]ethanone is Cc1ccc([S@@](=O)CC(=O)[C@@H]2C[C@@H]2CCc2ccccc2)cc1.
What is the InChIKey of 2-[(S)-(4-methylphenyl)sulfinyl]-1-[(1R,2S)-2-(2-phenylethyl)cyclopropyl]ethanone?
The InChIKey is HVFUCLOGKRWEOY-GWJPWWOOSA-N. The full InChI is InChI=1S/C20H22O2S/c1-15-7-11-18(12-8-15)23(22)14-20(21)19-13-17(19)10-9-16-5-3-2-4-6-16/h2-8,11-12,17,19H,9-10,13-14H2,1H3/t17-,19+,23-/m0/s1.
What are the key properties of 2-[(S)-(4-methylphenyl)sulfinyl]-1-[(1R,2S)-2-(2-phenylethyl)cyclopropyl]ethanone?
2-[(S)-(4-methylphenyl)sulfinyl]-1-[(1R,2S)-2-(2-phenylethyl)cyclopropyl]ethanone has a molecular weight of 326.46 g/mol, XLogP of 3.94, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(S)-(4-methylphenyl)sulfinyl]-1-[(1R,2S)-2-(2-phenylethyl)cyclopropyl]ethanone is sourced from PubChem (CID 51032134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).