4,4,4-trifluoro-3-methylbut-2-ene-1-thiol

C5H7F3S — CID 54569518

IUPAC4,4,4-trifluoro-3-methylbut-2-ene-1-thiol
SMILESCC(=CCS)C(F)(F)F
InChIInChI=1S/C5H7F3S/c1-4(2-3-9)5(6,7)8/h2,9H,3H2,1H3
InChIKeyZWGFYNFPSDPOGE-UHFFFAOYSA-N
MW156.17 g/mol
LogP2.42
Rot. Bonds1

About 4,4,4-trifluoro-3-methylbut-2-ene-1-thiol

4,4,4-trifluoro-3-methylbut-2-ene-1-thiol (PubChem CID 54569518) has the molecular formula C5H7F3S and a molecular weight of 156.17 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-methylbut-2-ene-1-thiol.

Molecular Properties

Compound Name4,4,4-trifluoro-3-methylbut-2-ene-1-thiol
PubChem CID54569518
Molecular FormulaC5H7F3S
Molecular Weight156.17 g/mol
Exact Mass156.02
IUPAC Name4,4,4-trifluoro-3-methylbut-2-ene-1-thiol
SMILESCC(=CCS)C(F)(F)F
InChIInChI=1S/C5H7F3S/c1-4(2-3-9)5(6,7)8/h2,9H,3H2,1H3
InChIKeyZWGFYNFPSDPOGE-UHFFFAOYSA-N
XLogP2.42
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.17
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(Z)-4,4,4-trifluoro-3-methylbut-2-ene-1-thiol
CID 19843630
(Z)-2,4,4,4-tetrafluorobut-2-ene-1-thiol
CID 87154730
(E)-1,1,1-trifluoro-2-methyl-4-methylsulfanylbut-2-ene
CID 87187631
(E)-4,4,4-trifluorobut-2-ene-1-thiol
CID 88026155
1,1,1-Trifluoro-2-methyl-4-methylsulfanylbut-2-ene
CID 90710876
2,4,4,4-Tetrafluorobut-2-ene-1-thiol
CID 90808019
4,4,4-Trifluoro-3-(trifluoromethyl)but-2-ene-1-thiol
CID 117899682
(E)-3,3,3-trifluoro-2-methylprop-1-ene-1-thiol
CID 143618385
1,1-Difluoro-3-methylbut-2-ene-1-thiol
CID 166720440
(3E)-5,5,5-trifluoro-4-methylpenta-1,3-diene-2-thiol
CID 172240402
4,4,4-Trifluorobut-2-ene-1-thiol
CID 173221180

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-methylbut-2-ene-1-thiol?
The IUPAC name of 4,4,4-trifluoro-3-methylbut-2-ene-1-thiol (CID 54569518) is 4,4,4-trifluoro-3-methylbut-2-ene-1-thiol.
What is the SMILES notation for 4,4,4-trifluoro-3-methylbut-2-ene-1-thiol?
The canonical SMILES for 4,4,4-trifluoro-3-methylbut-2-ene-1-thiol is CC(=CCS)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-3-methylbut-2-ene-1-thiol?
The InChIKey is ZWGFYNFPSDPOGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7F3S/c1-4(2-3-9)5(6,7)8/h2,9H,3H2,1H3.
What are the key properties of 4,4,4-trifluoro-3-methylbut-2-ene-1-thiol?
4,4,4-trifluoro-3-methylbut-2-ene-1-thiol has a molecular weight of 156.17 g/mol, XLogP of 2.42, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-methylbut-2-ene-1-thiol is sourced from PubChem (CID 54569518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).