(Z)-4,4,4-trifluoro-3-methylbut-1-ene-1-thiol

C5H7F3S — CID 148891016

IUPAC(Z)-4,4,4-trifluoro-3-methylbut-1-ene-1-thiol
SMILESCC(/C=C\S)C(F)(F)F
InChIInChI=1S/C5H7F3S/c1-4(2-3-9)5(6,7)8/h2-4,9H,1H3/b3-2-
InChIKeyPEXSIUWFVYZVIW-IHWYPQMZSA-N
MW156.17 g/mol
LogP2.63
Rot. Bonds1

About (Z)-4,4,4-trifluoro-3-methylbut-1-ene-1-thiol

(Z)-4,4,4-trifluoro-3-methylbut-1-ene-1-thiol (PubChem CID 148891016) has the molecular formula C5H7F3S and a molecular weight of 156.17 g/mol. Its IUPAC name is (Z)-4,4,4-trifluoro-3-methylbut-1-ene-1-thiol.

Molecular Properties

Compound Name(Z)-4,4,4-trifluoro-3-methylbut-1-ene-1-thiol
PubChem CID148891016
Molecular FormulaC5H7F3S
Molecular Weight156.17 g/mol
Exact Mass156.02
IUPAC Name(Z)-4,4,4-trifluoro-3-methylbut-1-ene-1-thiol
SMILESCC(/C=C\S)C(F)(F)F
InChIInChI=1S/C5H7F3S/c1-4(2-3-9)5(6,7)8/h2-4,9H,1H3/b3-2-
InChIKeyPEXSIUWFVYZVIW-IHWYPQMZSA-N
XLogP2.63
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 ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-4,4,4-trifluoro-3-methylbut-1-ene-1-thiol?
The IUPAC name of (Z)-4,4,4-trifluoro-3-methylbut-1-ene-1-thiol (CID 148891016) is (Z)-4,4,4-trifluoro-3-methylbut-1-ene-1-thiol.
What is the SMILES notation for (Z)-4,4,4-trifluoro-3-methylbut-1-ene-1-thiol?
The canonical SMILES for (Z)-4,4,4-trifluoro-3-methylbut-1-ene-1-thiol is CC(/C=C\S)C(F)(F)F.
What is the InChIKey of (Z)-4,4,4-trifluoro-3-methylbut-1-ene-1-thiol?
The InChIKey is PEXSIUWFVYZVIW-IHWYPQMZSA-N. The full InChI is InChI=1S/C5H7F3S/c1-4(2-3-9)5(6,7)8/h2-4,9H,1H3/b3-2-.
What are the key properties of (Z)-4,4,4-trifluoro-3-methylbut-1-ene-1-thiol?
(Z)-4,4,4-trifluoro-3-methylbut-1-ene-1-thiol has a molecular weight of 156.17 g/mol, XLogP of 2.63, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4,4,4-trifluoro-3-methylbut-1-ene-1-thiol is sourced from PubChem (CID 148891016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).