trans-(1R,2R)-2-(4-methylphenyl)sulfinylcyclohexan-1-ol

C13H18O2S — CID 11031949

IUPACtrans-(1R,2R)-2-(4-methylphenyl)sulfinylcyclohexan-1-ol
SMILESCc1ccc(S(=O)[C@@H]2CCCC[C@H]2O)cc1
InChIInChI=1S/C13H18O2S/c1-10-6-8-11(9-7-10)16(15)13-5-3-2-4-12(13)14/h6-9,12-14H,2-5H2,1H3/t12-,13-,16?/m1/s1
InChIKeyNQEMHDDYIOYJSI-SXMVJOELSA-N
MW238.35 g/mol
LogP2.41
Rot. Bonds2

About trans-(1R,2R)-2-(4-methylphenyl)sulfinylcyclohexan-1-ol

trans-(1R,2R)-2-(4-methylphenyl)sulfinylcyclohexan-1-ol (PubChem CID 11031949) has the molecular formula C13H18O2S and a molecular weight of 238.35 g/mol. Its IUPAC name is trans-(1R,2R)-2-(4-methylphenyl)sulfinylcyclohexan-1-ol.

Molecular Properties

Compound Nametrans-(1R,2R)-2-(4-methylphenyl)sulfinylcyclohexan-1-ol
PubChem CID11031949
Molecular FormulaC13H18O2S
Molecular Weight238.35 g/mol
Exact Mass238.10
IUPAC Nametrans-(1R,2R)-2-(4-methylphenyl)sulfinylcyclohexan-1-ol
SMILESCc1ccc(S(=O)[C@@H]2CCCC[C@H]2O)cc1
InChIInChI=1S/C13H18O2S/c1-10-6-8-11(9-7-10)16(15)13-5-3-2-4-12(13)14/h6-9,12-14H,2-5H2,1H3/t12-,13-,16?/m1/s1
InChIKeyNQEMHDDYIOYJSI-SXMVJOELSA-N
XLogP2.41
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.35
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Ethanol, 2-[(4-methylphenyl)sulfonyl]-
CID 89682
1-Phenyl-2-(phenylsulfinyl)ethanol
CID 288472
3-(4-Methylbenzene-1-sulfonyl)propane-1,2-diol
CID 115623
4-[(4-Methylphenyl)sulfonyl]tetrahydro-3-thiopheneol 1,1-dioxide
CID 2829781
2-(Benzylsulfonyl)cyclohexan-1-ol
CID 2725945
5-(4-Methylsulfonylphenyl)-6,6-diphenylhex-5-en-1-ol
CID 155552943
1,2-Propanediol, 3-(p-tolylthio)-
CID 115625
2-[4-(Methylsulfonyl)phenyl]-1-ethanol
CID 22988427
2-Methyl-3-[(4-methylphenyl)sulfonyl]-4-penten-2-ol
CID 13283434
trans-2-(p-Tolylthio)cyclohexanol
CID 11535899
(1S,2S)-2-(benzylsulfanyl)cyclohexan-1-ol
CID 11831041
trans-(1S,2S)-2-(4-methylphenyl)sulfanylcyclohexan-1-ol
CID 12922227

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-(4-methylphenyl)sulfinylcyclohexan-1-ol?
The IUPAC name of trans-(1R,2R)-2-(4-methylphenyl)sulfinylcyclohexan-1-ol (CID 11031949) is trans-(1R,2R)-2-(4-methylphenyl)sulfinylcyclohexan-1-ol.
What is the SMILES notation for trans-(1R,2R)-2-(4-methylphenyl)sulfinylcyclohexan-1-ol?
The canonical SMILES for trans-(1R,2R)-2-(4-methylphenyl)sulfinylcyclohexan-1-ol is Cc1ccc(S(=O)[C@@H]2CCCC[C@H]2O)cc1.
What is the InChIKey of trans-(1R,2R)-2-(4-methylphenyl)sulfinylcyclohexan-1-ol?
The InChIKey is NQEMHDDYIOYJSI-SXMVJOELSA-N. The full InChI is InChI=1S/C13H18O2S/c1-10-6-8-11(9-7-10)16(15)13-5-3-2-4-12(13)14/h6-9,12-14H,2-5H2,1H3/t12-,13-,16?/m1/s1.
What are the key properties of trans-(1R,2R)-2-(4-methylphenyl)sulfinylcyclohexan-1-ol?
trans-(1R,2R)-2-(4-methylphenyl)sulfinylcyclohexan-1-ol has a molecular weight of 238.35 g/mol, XLogP of 2.41, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-(4-methylphenyl)sulfinylcyclohexan-1-ol is sourced from PubChem (CID 11031949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).