(1S,2R)-2-fluoro-1-(4-methylsulfanylphenyl)-2-(trifluoromethyl)but-3-en-1-ol

C12H12F4OS — CID 165415792

IUPAC(1S,2R)-2-fluoro-1-(4-methylsulfanylphenyl)-2-(trifluoromethyl)but-3-en-1-ol
SMILESC=C[C@@](F)([C@@H](O)c1ccc(SC)cc1)C(F)(F)F
InChIInChI=1S/C12H12F4OS/c1-3-11(13,12(14,15)16)10(17)8-4-6-9(18-2)7-5-8/h3-7,10,17H,1H2,2H3/t10-,11+/m0/s1
InChIKeyXSYFJLSRSBXWBQ-WDEREUQCSA-N
MW280.29 g/mol
LogP3.90
Rot. Bonds4

About (1S,2R)-2-fluoro-1-(4-methylsulfanylphenyl)-2-(trifluoromethyl)but-3-en-1-ol

(1S,2R)-2-fluoro-1-(4-methylsulfanylphenyl)-2-(trifluoromethyl)but-3-en-1-ol (PubChem CID 165415792) has the molecular formula C12H12F4OS and a molecular weight of 280.29 g/mol. Its IUPAC name is (1S,2R)-2-fluoro-1-(4-methylsulfanylphenyl)-2-(trifluoromethyl)but-3-en-1-ol.

Molecular Properties

Compound Name(1S,2R)-2-fluoro-1-(4-methylsulfanylphenyl)-2-(trifluoromethyl)but-3-en-1-ol
PubChem CID165415792
Molecular FormulaC12H12F4OS
Molecular Weight280.29 g/mol
Exact Mass280.05
IUPAC Name(1S,2R)-2-fluoro-1-(4-methylsulfanylphenyl)-2-(trifluoromethyl)but-3-en-1-ol
SMILESC=C[C@@](F)([C@@H](O)c1ccc(SC)cc1)C(F)(F)F
InChIInChI=1S/C12H12F4OS/c1-3-11(13,12(14,15)16)10(17)8-4-6-9(18-2)7-5-8/h3-7,10,17H,1H2,2H3/t10-,11+/m0/s1
InChIKeyXSYFJLSRSBXWBQ-WDEREUQCSA-N
XLogP3.90
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.29
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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1-(4-Sulfanylphenyl)ethan-1-ol
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(1R)-1-(4-methanesulfonylphenyl)ethan-1-ol
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(4-Methanesulfonylphenyl)methanol
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(4-(Tert-butylsulfanyl)phenyl)methanol
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1,1,1-Trifluoro-3-[2-(hydroxymethyl)phenyl]sulfanylpropan-2-one
CID 76320291
1-Phenyl-2-(methylthio)ethanol
CID 3014579
4-Fluoro-4'-(methylthio)benzhydrol
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3-(Trifluoromethylthio)benzyl alcohol
CID 2777868
4-((Trifluoromethyl)thio)benzenemethanol
CID 2777870
[4-(Benzylsulfanyl)phenyl]methanol
CID 4349993

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-2-fluoro-1-(4-methylsulfanylphenyl)-2-(trifluoromethyl)but-3-en-1-ol?
The IUPAC name of (1S,2R)-2-fluoro-1-(4-methylsulfanylphenyl)-2-(trifluoromethyl)but-3-en-1-ol (CID 165415792) is (1S,2R)-2-fluoro-1-(4-methylsulfanylphenyl)-2-(trifluoromethyl)but-3-en-1-ol.
What is the SMILES notation for (1S,2R)-2-fluoro-1-(4-methylsulfanylphenyl)-2-(trifluoromethyl)but-3-en-1-ol?
The canonical SMILES for (1S,2R)-2-fluoro-1-(4-methylsulfanylphenyl)-2-(trifluoromethyl)but-3-en-1-ol is C=C[C@@](F)([C@@H](O)c1ccc(SC)cc1)C(F)(F)F.
What is the InChIKey of (1S,2R)-2-fluoro-1-(4-methylsulfanylphenyl)-2-(trifluoromethyl)but-3-en-1-ol?
The InChIKey is XSYFJLSRSBXWBQ-WDEREUQCSA-N. The full InChI is InChI=1S/C12H12F4OS/c1-3-11(13,12(14,15)16)10(17)8-4-6-9(18-2)7-5-8/h3-7,10,17H,1H2,2H3/t10-,11+/m0/s1.
What are the key properties of (1S,2R)-2-fluoro-1-(4-methylsulfanylphenyl)-2-(trifluoromethyl)but-3-en-1-ol?
(1S,2R)-2-fluoro-1-(4-methylsulfanylphenyl)-2-(trifluoromethyl)but-3-en-1-ol has a molecular weight of 280.29 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-2-fluoro-1-(4-methylsulfanylphenyl)-2-(trifluoromethyl)but-3-en-1-ol is sourced from PubChem (CID 165415792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).