1-[4-fluoro-2-(trifluoromethyl)phenyl]-3-sulfanylpropane-1,2-diol

C10H10F4O2S — CID 170820398

IUPAC1-[4-fluoro-2-(trifluoromethyl)phenyl]-3-sulfanylpropane-1,2-diol
SMILESOC(CS)C(O)c1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C10H10F4O2S/c11-5-1-2-6(9(16)8(15)4-17)7(3-5)10(12,13)14/h1-3,8-9,15-17H,4H2
InChIKeyDZPUOQAOECBVDK-UHFFFAOYSA-N
MW270.25 g/mol
LogP2.17
Rot. Bonds3

About 1-[4-fluoro-2-(trifluoromethyl)phenyl]-3-sulfanylpropane-1,2-diol

1-[4-fluoro-2-(trifluoromethyl)phenyl]-3-sulfanylpropane-1,2-diol (PubChem CID 170820398) has the molecular formula C10H10F4O2S and a molecular weight of 270.25 g/mol. Its IUPAC name is 1-[4-fluoro-2-(trifluoromethyl)phenyl]-3-sulfanylpropane-1,2-diol.

Molecular Properties

Compound Name1-[4-fluoro-2-(trifluoromethyl)phenyl]-3-sulfanylpropane-1,2-diol
PubChem CID170820398
Molecular FormulaC10H10F4O2S
Molecular Weight270.25 g/mol
Exact Mass270.03
IUPAC Name1-[4-fluoro-2-(trifluoromethyl)phenyl]-3-sulfanylpropane-1,2-diol
SMILESOC(CS)C(O)c1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C10H10F4O2S/c11-5-1-2-6(9(16)8(15)4-17)7(3-5)10(12,13)14/h1-3,8-9,15-17H,4H2
InChIKeyDZPUOQAOECBVDK-UHFFFAOYSA-N
XLogP2.17
TPSA40.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.25
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 1-[4-fluoro-2-(trifluoromethyl)phenyl]-3-sulfanylpropane-1,2-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-amino-1-[4-fluoro-2-(trifluoromethyl)phenyl]propane-1,2-diol
CID 170828543
3-bromo-1-[4-fluoro-2-(trifluoromethyl)phenyl]propane-1,2-diol
CID 171860504
1-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpentan-1-ol
CID 107892736
(1R)-2-amino-1-[4-fluoro-2-(trifluoromethyl)phenyl]ethanol
CID 129381916
1-[5-chloro-2-(trifluoromethyl)phenyl]-3-sulfanylpropane-1,2-diol
CID 170820394
1-(difluoromethyl)-4-fluoro-2-(trifluoromethyl)benzene
CID 46311777
5,5,5-trifluoro-1-[4-fluoro-2-(trifluoromethyl)phenyl]pentan-1-ol
CID 115515699
1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-sulfanylpropane-1,2-diol
CID 170820400
2-[[4-fluoro-2-(trifluoromethyl)phenyl]-hydroxymethyl]pentanoic acid
CID 83042561
(1S)-2-fluoro-1-[4-fluoro-2-(trifluoromethyl)phenyl]ethanamine
CID 131361853
(1S,2R)-1-amino-1-[4-fluoro-2-(trifluoromethyl)phenyl]propan-2-ol
CID 131385611
4-fluoro-1-pentan-3-yl-2-(trifluoromethyl)benzene
CID 146382757

Frequently Asked Questions

What is the IUPAC name of 1-[4-fluoro-2-(trifluoromethyl)phenyl]-3-sulfanylpropane-1,2-diol?
The IUPAC name of 1-[4-fluoro-2-(trifluoromethyl)phenyl]-3-sulfanylpropane-1,2-diol (CID 170820398) is 1-[4-fluoro-2-(trifluoromethyl)phenyl]-3-sulfanylpropane-1,2-diol.
What is the SMILES notation for 1-[4-fluoro-2-(trifluoromethyl)phenyl]-3-sulfanylpropane-1,2-diol?
The canonical SMILES for 1-[4-fluoro-2-(trifluoromethyl)phenyl]-3-sulfanylpropane-1,2-diol is OC(CS)C(O)c1ccc(F)cc1C(F)(F)F.
What is the InChIKey of 1-[4-fluoro-2-(trifluoromethyl)phenyl]-3-sulfanylpropane-1,2-diol?
The InChIKey is DZPUOQAOECBVDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F4O2S/c11-5-1-2-6(9(16)8(15)4-17)7(3-5)10(12,13)14/h1-3,8-9,15-17H,4H2.
What are the key properties of 1-[4-fluoro-2-(trifluoromethyl)phenyl]-3-sulfanylpropane-1,2-diol?
1-[4-fluoro-2-(trifluoromethyl)phenyl]-3-sulfanylpropane-1,2-diol has a molecular weight of 270.25 g/mol, XLogP of 2.17, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-fluoro-2-(trifluoromethyl)phenyl]-3-sulfanylpropane-1,2-diol is sourced from PubChem (CID 170820398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).