4-[2-fluoro-3-(trifluoromethyl)phenyl]but-3-ene-1-thiol

C11H10F4S — CID 170478823

IUPAC4-[2-fluoro-3-(trifluoromethyl)phenyl]but-3-ene-1-thiol
SMILESFc1c(C=CCCS)cccc1C(F)(F)F
InChIInChI=1S/C11H10F4S/c12-10-8(4-1-2-7-16)5-3-6-9(10)11(13,14)15/h1,3-6,16H,2,7H2
InChIKeyFWTVPKFSEMQROB-UHFFFAOYSA-N
MW250.26 g/mol
LogP4.18
Rot. Bonds3

About 4-[2-fluoro-3-(trifluoromethyl)phenyl]but-3-ene-1-thiol

4-[2-fluoro-3-(trifluoromethyl)phenyl]but-3-ene-1-thiol (PubChem CID 170478823) has the molecular formula C11H10F4S and a molecular weight of 250.26 g/mol. Its IUPAC name is 4-[2-fluoro-3-(trifluoromethyl)phenyl]but-3-ene-1-thiol.

Molecular Properties

Compound Name4-[2-fluoro-3-(trifluoromethyl)phenyl]but-3-ene-1-thiol
PubChem CID170478823
Molecular FormulaC11H10F4S
Molecular Weight250.26 g/mol
Exact Mass250.04
IUPAC Name4-[2-fluoro-3-(trifluoromethyl)phenyl]but-3-ene-1-thiol
SMILESFc1c(C=CCCS)cccc1C(F)(F)F
InChIInChI=1S/C11H10F4S/c12-10-8(4-1-2-7-16)5-3-6-9(10)11(13,14)15/h1,3-6,16H,2,7H2
InChIKeyFWTVPKFSEMQROB-UHFFFAOYSA-N
XLogP4.18
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.26
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-[2-fluoro-3-(trifluoromethyl)phenyl]but-3-en-1-amine
CID 170487411
N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]but-3-enyl]acetamide
CID 170489174
4-(4-sulfanylbut-1-enyl)-3-(trifluoromethyl)phenol
CID 170478887
4-(3-fluoro-2-methylphenyl)but-3-ene-1-thiol
CID 170477843
4-(2-amino-3-fluorophenyl)but-3-ene-1-thiol
CID 170478004
4-(2-chloro-3-fluorophenyl)but-3-ene-1-thiol
CID 170477865
2-(4-sulfanylbut-1-enyl)benzenethiol
CID 170477712
1-(cyclopropylidenemethyl)-2-fluoro-3-(trifluoromethyl)benzene
CID 163483259
2-(4-sulfanylbut-1-enyl)phenol
CID 170477733
4-(2,3-dichlorophenyl)but-3-ene-1-thiol
CID 170477864
4-(3-fluoro-2-nitrophenyl)but-3-ene-1-thiol
CID 170478743
N-methyl-4-[2-methyl-3-(trifluoromethyl)phenyl]but-3-en-1-amine
CID 170496226

Frequently Asked Questions

What is the IUPAC name of 4-[2-fluoro-3-(trifluoromethyl)phenyl]but-3-ene-1-thiol?
The IUPAC name of 4-[2-fluoro-3-(trifluoromethyl)phenyl]but-3-ene-1-thiol (CID 170478823) is 4-[2-fluoro-3-(trifluoromethyl)phenyl]but-3-ene-1-thiol.
What is the SMILES notation for 4-[2-fluoro-3-(trifluoromethyl)phenyl]but-3-ene-1-thiol?
The canonical SMILES for 4-[2-fluoro-3-(trifluoromethyl)phenyl]but-3-ene-1-thiol is Fc1c(C=CCCS)cccc1C(F)(F)F.
What is the InChIKey of 4-[2-fluoro-3-(trifluoromethyl)phenyl]but-3-ene-1-thiol?
The InChIKey is FWTVPKFSEMQROB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F4S/c12-10-8(4-1-2-7-16)5-3-6-9(10)11(13,14)15/h1,3-6,16H,2,7H2.
What are the key properties of 4-[2-fluoro-3-(trifluoromethyl)phenyl]but-3-ene-1-thiol?
4-[2-fluoro-3-(trifluoromethyl)phenyl]but-3-ene-1-thiol has a molecular weight of 250.26 g/mol, XLogP of 4.18, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-fluoro-3-(trifluoromethyl)phenyl]but-3-ene-1-thiol is sourced from PubChem (CID 170478823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).