4-(4-sulfanylbut-1-enyl)-3-(trifluoromethyl)phenol

C11H11F3OS — CID 170478887

IUPAC4-(4-sulfanylbut-1-enyl)-3-(trifluoromethyl)phenol
SMILESOc1ccc(C=CCCS)c(C(F)(F)F)c1
InChIInChI=1S/C11H11F3OS/c12-11(13,14)10-7-9(15)5-4-8(10)3-1-2-6-16/h1,3-5,7,15-16H,2,6H2
InChIKeyPOQJESFGVMXELY-UHFFFAOYSA-N
MW248.27 g/mol
LogP3.74
Rot. Bonds3

About 4-(4-sulfanylbut-1-enyl)-3-(trifluoromethyl)phenol

4-(4-sulfanylbut-1-enyl)-3-(trifluoromethyl)phenol (PubChem CID 170478887) has the molecular formula C11H11F3OS and a molecular weight of 248.27 g/mol. Its IUPAC name is 4-(4-sulfanylbut-1-enyl)-3-(trifluoromethyl)phenol.

Molecular Properties

Compound Name4-(4-sulfanylbut-1-enyl)-3-(trifluoromethyl)phenol
PubChem CID170478887
Molecular FormulaC11H11F3OS
Molecular Weight248.27 g/mol
Exact Mass248.05
IUPAC Name4-(4-sulfanylbut-1-enyl)-3-(trifluoromethyl)phenol
SMILESOc1ccc(C=CCCS)c(C(F)(F)F)c1
InChIInChI=1S/C11H11F3OS/c12-11(13,14)10-7-9(15)5-4-8(10)3-1-2-6-16/h1,3-5,7,15-16H,2,6H2
InChIKeyPOQJESFGVMXELY-UHFFFAOYSA-N
XLogP3.74
TPSA20.23 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.27
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(4-chlorobut-1-enyl)-3-(trifluoromethyl)phenol
CID 170499689
4-[2-fluoro-3-(trifluoromethyl)phenyl]but-3-ene-1-thiol
CID 170478823
5-fluoro-2-(4-sulfanylbut-1-enyl)phenol
CID 170477900
4-[4-bromo-3-(trifluoromethyl)phenyl]but-3-ene-1-thiol
CID 170479442
2-(4-sulfanylbut-1-enyl)phenol
CID 170477733
4-(3-sulfanylprop-1-enyl)benzene-1,3-diol
CID 169454721
4-[4-(methylamino)but-1-enyl]-3-(trifluoromethyl)benzoic acid
CID 170496649
4-[2-chloro-4-(trifluoromethoxy)phenyl]but-3-ene-1-thiol
CID 170479175
4-(2,4,5-trifluorophenyl)but-3-ene-1-thiol
CID 170478114
4-fluoro-3-(4-sulfanylbut-1-enyl)benzoic acid
CID 170478564
2-(4-sulfanylbut-1-enyl)benzenethiol
CID 170477712
3-methyl-4-(3-sulfanylprop-1-enyl)phenol
CID 169454754

Frequently Asked Questions

What is the IUPAC name of 4-(4-sulfanylbut-1-enyl)-3-(trifluoromethyl)phenol?
The IUPAC name of 4-(4-sulfanylbut-1-enyl)-3-(trifluoromethyl)phenol (CID 170478887) is 4-(4-sulfanylbut-1-enyl)-3-(trifluoromethyl)phenol.
What is the SMILES notation for 4-(4-sulfanylbut-1-enyl)-3-(trifluoromethyl)phenol?
The canonical SMILES for 4-(4-sulfanylbut-1-enyl)-3-(trifluoromethyl)phenol is Oc1ccc(C=CCCS)c(C(F)(F)F)c1.
What is the InChIKey of 4-(4-sulfanylbut-1-enyl)-3-(trifluoromethyl)phenol?
The InChIKey is POQJESFGVMXELY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3OS/c12-11(13,14)10-7-9(15)5-4-8(10)3-1-2-6-16/h1,3-5,7,15-16H,2,6H2.
What are the key properties of 4-(4-sulfanylbut-1-enyl)-3-(trifluoromethyl)phenol?
4-(4-sulfanylbut-1-enyl)-3-(trifluoromethyl)phenol has a molecular weight of 248.27 g/mol, XLogP of 3.74, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-sulfanylbut-1-enyl)-3-(trifluoromethyl)phenol is sourced from PubChem (CID 170478887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).