(2R,3R)-4-cyclohexyl-1,1,1-trifluoro-3-phenylsulfanylbutan-2-ol

C16H21F3OS — CID 10892511

IUPAC(2R,3R)-4-cyclohexyl-1,1,1-trifluoro-3-phenylsulfanylbutan-2-ol
SMILESO[C@@H]([C@@H](CC1CCCCC1)Sc1ccccc1)C(F)(F)F
InChIInChI=1S/C16H21F3OS/c17-16(18,19)15(20)14(11-12-7-3-1-4-8-12)21-13-9-5-2-6-10-13/h2,5-6,9-10,12,14-15,20H,1,3-4,7-8,11H2/t14-,15+/m1/s1
InChIKeyXAJKMXJEEVNFQD-CABCVRRESA-N
MW318.40 g/mol
LogP5.04
Rot. Bonds5

About (2R,3R)-4-cyclohexyl-1,1,1-trifluoro-3-phenylsulfanylbutan-2-ol

(2R,3R)-4-cyclohexyl-1,1,1-trifluoro-3-phenylsulfanylbutan-2-ol (PubChem CID 10892511) has the molecular formula C16H21F3OS and a molecular weight of 318.40 g/mol. Its IUPAC name is (2R,3R)-4-cyclohexyl-1,1,1-trifluoro-3-phenylsulfanylbutan-2-ol.

Molecular Properties

Compound Name(2R,3R)-4-cyclohexyl-1,1,1-trifluoro-3-phenylsulfanylbutan-2-ol
PubChem CID10892511
Molecular FormulaC16H21F3OS
Molecular Weight318.40 g/mol
Exact Mass318.13
IUPAC Name(2R,3R)-4-cyclohexyl-1,1,1-trifluoro-3-phenylsulfanylbutan-2-ol
SMILESO[C@@H]([C@@H](CC1CCCCC1)Sc1ccccc1)C(F)(F)F
InChIInChI=1S/C16H21F3OS/c17-16(18,19)15(20)14(11-12-7-3-1-4-8-12)21-13-9-5-2-6-10-13/h2,5-6,9-10,12,14-15,20H,1,3-4,7-8,11H2/t14-,15+/m1/s1
InChIKeyXAJKMXJEEVNFQD-CABCVRRESA-N
XLogP5.04
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.40
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (2R,3R)-4-cyclohexyl-1,1,1-trifluoro-3-phenylsulfanylbutan-2-ol with MolForge

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Related Compounds

4-Phenyl-4-(phenylsulfanyl)butan-1-ol
CID 283796
1-[(Phenylthio)methyl]cyclohexanol
CID 329393
1-(Phenylsulfanyl)-2-octanol
CID 11276474
trans-2-(p-Tolylthio)cyclohexanol
CID 11535899
trans-(1S,2S)-2-(4-methylphenyl)sulfanylcyclohexan-1-ol
CID 12922227
(2R,3S)-2-[2,2-bis(benzenesulfonyl)ethyl]-3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)hexane-1,6-diol
CID 134960853
(2R,3R)-2-[2,2-bis(benzenesulfonyl)ethyl]-3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)hexane-1,6-diol
CID 134961152
(2S,3R)-2-[2,2-bis(benzenesulfonyl)ethyl]-3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)hexane-1,6-diol
CID 134961153
(2S,3S)-2-[2,2-bis(benzenesulfonyl)ethyl]-3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)hexane-1,6-diol
CID 134961280
4-phenylsulfanyl-2-(trifluoromethyl)-4,4a-dihydro-3H-thiochromen-1-ium-2-ol
CID 135013382
1,1-Difluoro-2-(2-methylsulfanylphenyl)hept-1-en-4-ol
CID 162419485
(2R)-1-(4-methylphenyl)sulfanyloctan-2-ol
CID 11064924

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-4-cyclohexyl-1,1,1-trifluoro-3-phenylsulfanylbutan-2-ol?
The IUPAC name of (2R,3R)-4-cyclohexyl-1,1,1-trifluoro-3-phenylsulfanylbutan-2-ol (CID 10892511) is (2R,3R)-4-cyclohexyl-1,1,1-trifluoro-3-phenylsulfanylbutan-2-ol.
What is the SMILES notation for (2R,3R)-4-cyclohexyl-1,1,1-trifluoro-3-phenylsulfanylbutan-2-ol?
The canonical SMILES for (2R,3R)-4-cyclohexyl-1,1,1-trifluoro-3-phenylsulfanylbutan-2-ol is O[C@@H]([C@@H](CC1CCCCC1)Sc1ccccc1)C(F)(F)F.
What is the InChIKey of (2R,3R)-4-cyclohexyl-1,1,1-trifluoro-3-phenylsulfanylbutan-2-ol?
The InChIKey is XAJKMXJEEVNFQD-CABCVRRESA-N. The full InChI is InChI=1S/C16H21F3OS/c17-16(18,19)15(20)14(11-12-7-3-1-4-8-12)21-13-9-5-2-6-10-13/h2,5-6,9-10,12,14-15,20H,1,3-4,7-8,11H2/t14-,15+/m1/s1.
What are the key properties of (2R,3R)-4-cyclohexyl-1,1,1-trifluoro-3-phenylsulfanylbutan-2-ol?
(2R,3R)-4-cyclohexyl-1,1,1-trifluoro-3-phenylsulfanylbutan-2-ol has a molecular weight of 318.40 g/mol, XLogP of 5.04, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-4-cyclohexyl-1,1,1-trifluoro-3-phenylsulfanylbutan-2-ol is sourced from PubChem (CID 10892511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).