2-[4-(trifluoromethylsulfanyl)phenyl]propane-1,2-diol

C10H11F3O2S — CID 101402310

IUPAC2-[4-(trifluoromethylsulfanyl)phenyl]propane-1,2-diol
SMILESCC(O)(CO)c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C10H11F3O2S/c1-9(15,6-14)7-2-4-8(5-3-7)16-10(11,12)13/h2-5,14-15H,6H2,1H3
InChIKeyZXIDVZMJBKXLNG-UHFFFAOYSA-N
MW252.26 g/mol
LogP2.50
Rot. Bonds3

About 2-[4-(trifluoromethylsulfanyl)phenyl]propane-1,2-diol

2-[4-(trifluoromethylsulfanyl)phenyl]propane-1,2-diol (PubChem CID 101402310) has the molecular formula C10H11F3O2S and a molecular weight of 252.26 g/mol. Its IUPAC name is 2-[4-(trifluoromethylsulfanyl)phenyl]propane-1,2-diol.

Molecular Properties

Compound Name2-[4-(trifluoromethylsulfanyl)phenyl]propane-1,2-diol
PubChem CID101402310
Molecular FormulaC10H11F3O2S
Molecular Weight252.26 g/mol
Exact Mass252.04
IUPAC Name2-[4-(trifluoromethylsulfanyl)phenyl]propane-1,2-diol
SMILESCC(O)(CO)c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C10H11F3O2S/c1-9(15,6-14)7-2-4-8(5-3-7)16-10(11,12)13/h2-5,14-15H,6H2,1H3
InChIKeyZXIDVZMJBKXLNG-UHFFFAOYSA-N
XLogP2.50
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.26
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(Methylsulfanyl)phenyl]methanol
CID 592968
Rac-1,1,1-trifluoro-2-(4-(phenylsulfonyl)phenyl)propan-2-ol
CID 52944762
Rac-1,1,1-trifluoro-2-(4-(2-fluorophenylsulfonyl)phenyl)propan-2-ol
CID 52941220
Rac-1,1,1-trifluoro-2-(4-(4-fluorophenylsulfonyl)phenyl)propan-2-ol
CID 52942397
1,1,1,3,3,3-Hexafluoro-2-(4-(p-tolylthio)phenyl)propan-2-ol
CID 52949995
(4-(Tert-butylsulfanyl)phenyl)methanol
CID 11830367
3,3,3-Trifluoro-2-phenylpropane-1,2-diol
CID 21576689
4-Fluoro-4'-(methylthio)benzhydrol
CID 2759039
3-(Trifluoromethylthio)benzyl alcohol
CID 2777868
4-((Trifluoromethyl)thio)benzenemethanol
CID 2777870
{4-[(Difluoromethyl)sulfanyl]phenyl}methanol
CID 39870444
(4-(Propan-2-ylsulfanyl)phenyl)methanol
CID 54216650

Frequently Asked Questions

What is the IUPAC name of 2-[4-(trifluoromethylsulfanyl)phenyl]propane-1,2-diol?
The IUPAC name of 2-[4-(trifluoromethylsulfanyl)phenyl]propane-1,2-diol (CID 101402310) is 2-[4-(trifluoromethylsulfanyl)phenyl]propane-1,2-diol.
What is the SMILES notation for 2-[4-(trifluoromethylsulfanyl)phenyl]propane-1,2-diol?
The canonical SMILES for 2-[4-(trifluoromethylsulfanyl)phenyl]propane-1,2-diol is CC(O)(CO)c1ccc(SC(F)(F)F)cc1.
What is the InChIKey of 2-[4-(trifluoromethylsulfanyl)phenyl]propane-1,2-diol?
The InChIKey is ZXIDVZMJBKXLNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3O2S/c1-9(15,6-14)7-2-4-8(5-3-7)16-10(11,12)13/h2-5,14-15H,6H2,1H3.
What are the key properties of 2-[4-(trifluoromethylsulfanyl)phenyl]propane-1,2-diol?
2-[4-(trifluoromethylsulfanyl)phenyl]propane-1,2-diol has a molecular weight of 252.26 g/mol, XLogP of 2.50, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(trifluoromethylsulfanyl)phenyl]propane-1,2-diol is sourced from PubChem (CID 101402310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).