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

C13H13F3OS2 — CID 154712337

IUPAC(2S,4S)-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+/m1/s1
InChIKeyZXJRZTZZPKCQOA-PWSUYJOCSA-N
MW306.37 g/mol
LogP4.36
Rot. Bonds2

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

(2S,4S)-2-(4-methylphenyl)sulfanyl-2-(trifluoromethyl)-3,4-dihydrothiopyran-4-ol (PubChem CID 154712337) has the molecular formula C13H13F3OS2 and a molecular weight of 306.37 g/mol. Its IUPAC name is (2S,4S)-2-(4-methylphenyl)sulfanyl-2-(trifluoromethyl)-3,4-dihydrothiopyran-4-ol.

Molecular Properties

Compound Name(2S,4S)-2-(4-methylphenyl)sulfanyl-2-(trifluoromethyl)-3,4-dihydrothiopyran-4-ol
PubChem CID154712337
Molecular FormulaC13H13F3OS2
Molecular Weight306.37 g/mol
Exact Mass306.04
IUPAC Name(2S,4S)-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+/m1/s1
InChIKeyZXJRZTZZPKCQOA-PWSUYJOCSA-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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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-2-(4-methylphenyl)sulfanyl-2-(trifluoromethyl)-3,4-dihydrothiopyran-4-ol?
The IUPAC name of (2S,4S)-2-(4-methylphenyl)sulfanyl-2-(trifluoromethyl)-3,4-dihydrothiopyran-4-ol (CID 154712337) is (2S,4S)-2-(4-methylphenyl)sulfanyl-2-(trifluoromethyl)-3,4-dihydrothiopyran-4-ol.
What is the SMILES notation for (2S,4S)-2-(4-methylphenyl)sulfanyl-2-(trifluoromethyl)-3,4-dihydrothiopyran-4-ol?
The canonical SMILES for (2S,4S)-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,4S)-2-(4-methylphenyl)sulfanyl-2-(trifluoromethyl)-3,4-dihydrothiopyran-4-ol?
The InChIKey is ZXJRZTZZPKCQOA-PWSUYJOCSA-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+/m1/s1.
What are the key properties of (2S,4S)-2-(4-methylphenyl)sulfanyl-2-(trifluoromethyl)-3,4-dihydrothiopyran-4-ol?
(2S,4S)-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,4S)-2-(4-methylphenyl)sulfanyl-2-(trifluoromethyl)-3,4-dihydrothiopyran-4-ol is sourced from PubChem (CID 154712337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).