(2S,4R)-2-(4-methylphenyl)sulfanyl-2-(trifluoromethyl)-3,4-dihydrothiopyran-4-ol

C13H13F3OS2 — CID 154712784

IUPAC(2S,4R)-2-(4-methylphenyl)sulfanyl-2-(trifluoromethyl)-3,4-dihydrothiopyran-4-ol
SMILESCc1ccc(S[C@]2(C(F)(F)F)C[C@@H](O)C=CS2)cc1
InChIInChI=1S/C13H13F3OS2/c1-9-2-4-11(5-3-9)19-12(13(14,15)16)8-10(17)6-7-18-12/h2-7,10,17H,8H2,1H3/t10-,12-/m0/s1
InChIKeyZXJRZTZZPKCQOA-JQWIXIFHSA-N
MW306.37 g/mol
LogP4.36
Rot. Bonds2

About (2S,4R)-2-(4-methylphenyl)sulfanyl-2-(trifluoromethyl)-3,4-dihydrothiopyran-4-ol

(2S,4R)-2-(4-methylphenyl)sulfanyl-2-(trifluoromethyl)-3,4-dihydrothiopyran-4-ol (PubChem CID 154712784) has the molecular formula C13H13F3OS2 and a molecular weight of 306.37 g/mol. Its IUPAC name is (2S,4R)-2-(4-methylphenyl)sulfanyl-2-(trifluoromethyl)-3,4-dihydrothiopyran-4-ol.

Molecular Properties

Compound Name(2S,4R)-2-(4-methylphenyl)sulfanyl-2-(trifluoromethyl)-3,4-dihydrothiopyran-4-ol
PubChem CID154712784
Molecular FormulaC13H13F3OS2
Molecular Weight306.37 g/mol
Exact Mass306.04
IUPAC Name(2S,4R)-2-(4-methylphenyl)sulfanyl-2-(trifluoromethyl)-3,4-dihydrothiopyran-4-ol
SMILESCc1ccc(S[C@]2(C(F)(F)F)C[C@@H](O)C=CS2)cc1
InChIInChI=1S/C13H13F3OS2/c1-9-2-4-11(5-3-9)19-12(13(14,15)16)8-10(17)6-7-18-12/h2-7,10,17H,8H2,1H3/t10-,12-/m0/s1
InChIKeyZXJRZTZZPKCQOA-JQWIXIFHSA-N
XLogP4.36
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Ethanol, 2-[(4-methylphenyl)thio]-
CID 83313
1,2-Propanediol, 3-(p-tolylthio)-
CID 115625
trans-2-(p-Tolylthio)cyclohexanol
CID 11535899
trans-(1S,2S)-2-(4-methylphenyl)sulfanylcyclohexan-1-ol
CID 12922227
(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
(E)-2-methyl-4-[4-(trifluoromethyl)phenyl]sulfanylbut-3-en-2-ol
CID 132535331
1,1,1-trifluoro-3-[(R)-(4-methylphenyl)sulfinyl]propan-2-ol
CID 134879272

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-2-(4-methylphenyl)sulfanyl-2-(trifluoromethyl)-3,4-dihydrothiopyran-4-ol?
The IUPAC name of (2S,4R)-2-(4-methylphenyl)sulfanyl-2-(trifluoromethyl)-3,4-dihydrothiopyran-4-ol (CID 154712784) is (2S,4R)-2-(4-methylphenyl)sulfanyl-2-(trifluoromethyl)-3,4-dihydrothiopyran-4-ol.
What is the SMILES notation for (2S,4R)-2-(4-methylphenyl)sulfanyl-2-(trifluoromethyl)-3,4-dihydrothiopyran-4-ol?
The canonical SMILES for (2S,4R)-2-(4-methylphenyl)sulfanyl-2-(trifluoromethyl)-3,4-dihydrothiopyran-4-ol is Cc1ccc(S[C@]2(C(F)(F)F)C[C@@H](O)C=CS2)cc1.
What is the InChIKey of (2S,4R)-2-(4-methylphenyl)sulfanyl-2-(trifluoromethyl)-3,4-dihydrothiopyran-4-ol?
The InChIKey is ZXJRZTZZPKCQOA-JQWIXIFHSA-N. The full InChI is InChI=1S/C13H13F3OS2/c1-9-2-4-11(5-3-9)19-12(13(14,15)16)8-10(17)6-7-18-12/h2-7,10,17H,8H2,1H3/t10-,12-/m0/s1.
What are the key properties of (2S,4R)-2-(4-methylphenyl)sulfanyl-2-(trifluoromethyl)-3,4-dihydrothiopyran-4-ol?
(2S,4R)-2-(4-methylphenyl)sulfanyl-2-(trifluoromethyl)-3,4-dihydrothiopyran-4-ol has a molecular weight of 306.37 g/mol, XLogP of 4.36, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-2-(4-methylphenyl)sulfanyl-2-(trifluoromethyl)-3,4-dihydrothiopyran-4-ol is sourced from PubChem (CID 154712784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).