(2S,3R)-3-(4-methylphenyl)sulfanyl-2-(trifluoromethyl)butane-1,2-diol

C12H15F3O2S — CID 15363067

IUPAC(2S,3R)-3-(4-methylphenyl)sulfanyl-2-(trifluoromethyl)butane-1,2-diol
SMILESCc1ccc(S[C@H](C)[C@](O)(CO)C(F)(F)F)cc1
InChIInChI=1S/C12H15F3O2S/c1-8-3-5-10(6-4-8)18-9(2)11(17,7-16)12(13,14)15/h3-6,9,16-17H,7H2,1-2H3/t9-,11-/m1/s1
InChIKeyYXMCIWJADKZBRS-MWLCHTKSSA-N
MW280.31 g/mol
LogP2.76
Rot. Bonds4

About (2S,3R)-3-(4-methylphenyl)sulfanyl-2-(trifluoromethyl)butane-1,2-diol

(2S,3R)-3-(4-methylphenyl)sulfanyl-2-(trifluoromethyl)butane-1,2-diol (PubChem CID 15363067) has the molecular formula C12H15F3O2S and a molecular weight of 280.31 g/mol. Its IUPAC name is (2S,3R)-3-(4-methylphenyl)sulfanyl-2-(trifluoromethyl)butane-1,2-diol.

Molecular Properties

Compound Name(2S,3R)-3-(4-methylphenyl)sulfanyl-2-(trifluoromethyl)butane-1,2-diol
PubChem CID15363067
Molecular FormulaC12H15F3O2S
Molecular Weight280.31 g/mol
Exact Mass280.07
IUPAC Name(2S,3R)-3-(4-methylphenyl)sulfanyl-2-(trifluoromethyl)butane-1,2-diol
SMILESCc1ccc(S[C@H](C)[C@](O)(CO)C(F)(F)F)cc1
InChIInChI=1S/C12H15F3O2S/c1-8-3-5-10(6-4-8)18-9(2)11(17,7-16)12(13,14)15/h3-6,9,16-17H,7H2,1-2H3/t9-,11-/m1/s1
InChIKeyYXMCIWJADKZBRS-MWLCHTKSSA-N
XLogP2.76
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.31
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-methylphenyl)sulfanylethane-1,2-diol
CID 71411750
2-(4-methylphenyl)sulfanyl-N-(2,2,2-trifluoroethyl)propanamide
CID 78760732
3-(4-methylphenyl)sulfanylbutan-2-ol
CID 14194463
4,4,4-trifluoro-3-(4-methylphenyl)sulfanylbutan-1-amine
CID 43753407
2,2-difluoro-1-(4-methylphenyl)sulfanylethanol
CID 175591763
2-methyl-4-(4-methylphenyl)sulfanyl-2-(propylamino)pentan-1-ol
CID 64808444
(2R)-3-methyl-2-(4-methylphenyl)butan-2-ol
CID 93299009
1-[(2R)-1,1-bis[(4-methylphenyl)sulfanyl]propan-2-yl]sulfanyl-4-methylbenzene
CID 10024575
1-methyl-4-octan-2-ylsulfanylbenzene
CID 14067707
(3S)-3-amino-2,2-difluoro-3-(4-methylphenyl)propan-1-ol;hydrochloride
CID 171250401
(3R)-4,4,4-trifluoro-3-[(4-methylphenyl)sulfanylmethyl]butan-1-ol
CID 10563566
bis[(4-methylphenyl)sulfanyl]methylsilane
CID 175428448

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-(4-methylphenyl)sulfanyl-2-(trifluoromethyl)butane-1,2-diol?
The IUPAC name of (2S,3R)-3-(4-methylphenyl)sulfanyl-2-(trifluoromethyl)butane-1,2-diol (CID 15363067) is (2S,3R)-3-(4-methylphenyl)sulfanyl-2-(trifluoromethyl)butane-1,2-diol.
What is the SMILES notation for (2S,3R)-3-(4-methylphenyl)sulfanyl-2-(trifluoromethyl)butane-1,2-diol?
The canonical SMILES for (2S,3R)-3-(4-methylphenyl)sulfanyl-2-(trifluoromethyl)butane-1,2-diol is Cc1ccc(S[C@H](C)[C@](O)(CO)C(F)(F)F)cc1.
What is the InChIKey of (2S,3R)-3-(4-methylphenyl)sulfanyl-2-(trifluoromethyl)butane-1,2-diol?
The InChIKey is YXMCIWJADKZBRS-MWLCHTKSSA-N. The full InChI is InChI=1S/C12H15F3O2S/c1-8-3-5-10(6-4-8)18-9(2)11(17,7-16)12(13,14)15/h3-6,9,16-17H,7H2,1-2H3/t9-,11-/m1/s1.
What are the key properties of (2S,3R)-3-(4-methylphenyl)sulfanyl-2-(trifluoromethyl)butane-1,2-diol?
(2S,3R)-3-(4-methylphenyl)sulfanyl-2-(trifluoromethyl)butane-1,2-diol has a molecular weight of 280.31 g/mol, XLogP of 2.76, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-(4-methylphenyl)sulfanyl-2-(trifluoromethyl)butane-1,2-diol is sourced from PubChem (CID 15363067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).