(1R,2R,3S,6S)-2-fluoro-3-methyl-6-(4-methylphenyl)sulfinylcyclohexan-1-ol

C14H19FO2S — CID 14936917

IUPAC(1R,2R,3S,6S)-2-fluoro-3-methyl-6-(4-methylphenyl)sulfinylcyclohexan-1-ol
SMILESCc1ccc(S(=O)[C@H]2CC[C@H](C)[C@@H](F)[C@H]2O)cc1
InChIInChI=1S/C14H19FO2S/c1-9-3-6-11(7-4-9)18(17)12-8-5-10(2)13(15)14(12)16/h3-4,6-7,10,12-14,16H,5,8H2,1-2H3/t10-,12-,13+,14-,18?/m0/s1
InChIKeySGMQGHUHIHDVDB-XHFUDEMASA-N
MW270.37 g/mol
LogP2.60
Rot. Bonds2

About (1R,2R,3S,6S)-2-fluoro-3-methyl-6-(4-methylphenyl)sulfinylcyclohexan-1-ol

(1R,2R,3S,6S)-2-fluoro-3-methyl-6-(4-methylphenyl)sulfinylcyclohexan-1-ol (PubChem CID 14936917) has the molecular formula C14H19FO2S and a molecular weight of 270.37 g/mol. Its IUPAC name is (1R,2R,3S,6S)-2-fluoro-3-methyl-6-(4-methylphenyl)sulfinylcyclohexan-1-ol.

Molecular Properties

Compound Name(1R,2R,3S,6S)-2-fluoro-3-methyl-6-(4-methylphenyl)sulfinylcyclohexan-1-ol
PubChem CID14936917
Molecular FormulaC14H19FO2S
Molecular Weight270.37 g/mol
Exact Mass270.11
IUPAC Name(1R,2R,3S,6S)-2-fluoro-3-methyl-6-(4-methylphenyl)sulfinylcyclohexan-1-ol
SMILESCc1ccc(S(=O)[C@H]2CC[C@H](C)[C@@H](F)[C@H]2O)cc1
InChIInChI=1S/C14H19FO2S/c1-9-3-6-11(7-4-9)18(17)12-8-5-10(2)13(15)14(12)16/h3-4,6-7,10,12-14,16H,5,8H2,1-2H3/t10-,12-,13+,14-,18?/m0/s1
InChIKeySGMQGHUHIHDVDB-XHFUDEMASA-N
XLogP2.60
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(Benzylsulfonyl)cyclohexan-1-ol
CID 2725945
trans-2-(p-Tolylthio)cyclohexanol
CID 11535899
trans-(1S,2S)-2-(4-methylphenyl)sulfanylcyclohexan-1-ol
CID 12922227
2-Methyl-3-(4-methylphenyl)sulfonylpropan-1-ol
CID 14640298
(2S)-1-fluoro-3-[(R)-(4-methylphenyl)sulfinyl]propan-2-ol
CID 10488905
(2S)-1,1-difluoro-3-[(R)-(4-methylphenyl)sulfinyl]propan-2-ol
CID 10489870
Ctk3H9773
CID 10657326
(2S)-1,1,1-trifluoro-3-[(R)-(4-methylphenyl)sulfinyl]propan-2-ol
CID 11779969
(2R)-1-fluoro-3-[(R)-(4-methylphenyl)sulfinyl]propan-2-ol
CID 13624105
(2R)-1,1,1-trifluoro-3-[(R)-(4-methylphenyl)sulfinyl]propan-2-ol
CID 13899495
(z)-3-Fluoro-4-phenyl-1-(p-tolylsulphonyl) but-3-en2-ol
CID 14641162
(2S,3S)-1,1-dichloro-1-fluoro-3-(4-methylphenyl)sulfinylhept-6-en-2-ol
CID 101672208

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,6S)-2-fluoro-3-methyl-6-(4-methylphenyl)sulfinylcyclohexan-1-ol?
The IUPAC name of (1R,2R,3S,6S)-2-fluoro-3-methyl-6-(4-methylphenyl)sulfinylcyclohexan-1-ol (CID 14936917) is (1R,2R,3S,6S)-2-fluoro-3-methyl-6-(4-methylphenyl)sulfinylcyclohexan-1-ol.
What is the SMILES notation for (1R,2R,3S,6S)-2-fluoro-3-methyl-6-(4-methylphenyl)sulfinylcyclohexan-1-ol?
The canonical SMILES for (1R,2R,3S,6S)-2-fluoro-3-methyl-6-(4-methylphenyl)sulfinylcyclohexan-1-ol is Cc1ccc(S(=O)[C@H]2CC[C@H](C)[C@@H](F)[C@H]2O)cc1.
What is the InChIKey of (1R,2R,3S,6S)-2-fluoro-3-methyl-6-(4-methylphenyl)sulfinylcyclohexan-1-ol?
The InChIKey is SGMQGHUHIHDVDB-XHFUDEMASA-N. The full InChI is InChI=1S/C14H19FO2S/c1-9-3-6-11(7-4-9)18(17)12-8-5-10(2)13(15)14(12)16/h3-4,6-7,10,12-14,16H,5,8H2,1-2H3/t10-,12-,13+,14-,18?/m0/s1.
What are the key properties of (1R,2R,3S,6S)-2-fluoro-3-methyl-6-(4-methylphenyl)sulfinylcyclohexan-1-ol?
(1R,2R,3S,6S)-2-fluoro-3-methyl-6-(4-methylphenyl)sulfinylcyclohexan-1-ol has a molecular weight of 270.37 g/mol, XLogP of 2.60, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,6S)-2-fluoro-3-methyl-6-(4-methylphenyl)sulfinylcyclohexan-1-ol is sourced from PubChem (CID 14936917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).