1-[(1S,2S)-2-cyclohexylcyclopropyl]-4-methylsulfonylbenzene

C16H22O2S — CID 70255200

IUPAC1-[(1S,2S)-2-cyclohexylcyclopropyl]-4-methylsulfonylbenzene
SMILESCS(=O)(=O)c1ccc([C@H]2C[C@H]2C2CCCCC2)cc1
InChIInChI=1S/C16H22O2S/c1-19(17,18)14-9-7-13(8-10-14)16-11-15(16)12-5-3-2-4-6-12/h7-10,12,15-16H,2-6,11H2,1H3/t15-,16+/m0/s1
InChIKeyDXNDULPRUSOLTA-JKSUJKDBSA-N
MW278.42 g/mol
LogP3.77
Rot. Bonds3

About 1-[(1S,2S)-2-cyclohexylcyclopropyl]-4-methylsulfonylbenzene

1-[(1S,2S)-2-cyclohexylcyclopropyl]-4-methylsulfonylbenzene (PubChem CID 70255200) has the molecular formula C16H22O2S and a molecular weight of 278.42 g/mol. Its IUPAC name is 1-[(1S,2S)-2-cyclohexylcyclopropyl]-4-methylsulfonylbenzene.

Molecular Properties

Compound Name1-[(1S,2S)-2-cyclohexylcyclopropyl]-4-methylsulfonylbenzene
PubChem CID70255200
Molecular FormulaC16H22O2S
Molecular Weight278.42 g/mol
Exact Mass278.13
IUPAC Name1-[(1S,2S)-2-cyclohexylcyclopropyl]-4-methylsulfonylbenzene
SMILESCS(=O)(=O)c1ccc([C@H]2C[C@H]2C2CCCCC2)cc1
InChIInChI=1S/C16H22O2S/c1-19(17,18)14-9-7-13(8-10-14)16-11-15(16)12-5-3-2-4-6-12/h7-10,12,15-16H,2-6,11H2,1H3/t15-,16+/m0/s1
InChIKeyDXNDULPRUSOLTA-JKSUJKDBSA-N
XLogP3.77
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-(4-methylsulfonylphenyl)cyclopropyl]-4-(trifluoromethyl)benzene
CID 91052710
(2R)-2-(4-methylsulfonylphenyl)piperidine;hydrochloride
CID 171195302
ethyl 2-[2-(4-methylsulfonylphenyl)cyclohexyl]acetate
CID 121319855
2-(4-methylsulfonylphenyl)sulfonylcycloheptan-1-amine
CID 64675513
[2-cyclohexyl-1-(4-methylsulfonylphenyl)cyclopropyl]methanol
CID 67084525
1-[(1R,2S)-2-cyclohexyl-1-(4-methylsulfonylphenyl)cyclopropyl]ethanone
CID 67953738
2-cyclohexyl-1-(4-methylsulfonylphenyl)cyclopropane-1-carboxylic acid
CID 67084449
1-(4-cyclohexylphenyl)sulfonyl-4-ethylsulfonylpiperazine
CID 60568104
4-fluoro-2-methyl-1-[2-(4-methylsulfonylphenyl)cyclopentyl]benzene
CID 139930485
methyl 3-cycloheptyl-2-(4-methylsulfonylphenyl)prop-2-enoate
CID 54500614
1-cycloheptyl-N-methyl-1-(4-methylsulfonylphenyl)methanamine
CID 105027698
N-[1-(4-methylsulfonylphenyl)ethyl]cyclohexanamine
CID 43177189

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S)-2-cyclohexylcyclopropyl]-4-methylsulfonylbenzene?
The IUPAC name of 1-[(1S,2S)-2-cyclohexylcyclopropyl]-4-methylsulfonylbenzene (CID 70255200) is 1-[(1S,2S)-2-cyclohexylcyclopropyl]-4-methylsulfonylbenzene.
What is the SMILES notation for 1-[(1S,2S)-2-cyclohexylcyclopropyl]-4-methylsulfonylbenzene?
The canonical SMILES for 1-[(1S,2S)-2-cyclohexylcyclopropyl]-4-methylsulfonylbenzene is CS(=O)(=O)c1ccc([C@H]2C[C@H]2C2CCCCC2)cc1.
What is the InChIKey of 1-[(1S,2S)-2-cyclohexylcyclopropyl]-4-methylsulfonylbenzene?
The InChIKey is DXNDULPRUSOLTA-JKSUJKDBSA-N. The full InChI is InChI=1S/C16H22O2S/c1-19(17,18)14-9-7-13(8-10-14)16-11-15(16)12-5-3-2-4-6-12/h7-10,12,15-16H,2-6,11H2,1H3/t15-,16+/m0/s1.
What are the key properties of 1-[(1S,2S)-2-cyclohexylcyclopropyl]-4-methylsulfonylbenzene?
1-[(1S,2S)-2-cyclohexylcyclopropyl]-4-methylsulfonylbenzene has a molecular weight of 278.42 g/mol, XLogP of 3.77, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S)-2-cyclohexylcyclopropyl]-4-methylsulfonylbenzene is sourced from PubChem (CID 70255200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).