(Z)-4,4,4-trifluoro-3-methylbut-2-ene-1-thiol

C5H7F3S — CID 19843630

IUPAC(Z)-4,4,4-trifluoro-3-methylbut-2-ene-1-thiol
SMILESC/C(=C/CS)C(F)(F)F
InChIInChI=1S/C5H7F3S/c1-4(2-3-9)5(6,7)8/h2,9H,3H2,1H3/b4-2-
InChIKeyZWGFYNFPSDPOGE-RQOWECAXSA-N
MW156.17 g/mol
LogP2.42
Rot. Bonds1

About (Z)-4,4,4-trifluoro-3-methylbut-2-ene-1-thiol

(Z)-4,4,4-trifluoro-3-methylbut-2-ene-1-thiol (PubChem CID 19843630) 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-2-ene-1-thiol.

Molecular Properties

Compound Name(Z)-4,4,4-trifluoro-3-methylbut-2-ene-1-thiol
PubChem CID19843630
Molecular FormulaC5H7F3S
Molecular Weight156.17 g/mol
Exact Mass156.02
IUPAC Name(Z)-4,4,4-trifluoro-3-methylbut-2-ene-1-thiol
SMILESC/C(=C/CS)C(F)(F)F
InChIInChI=1S/C5H7F3S/c1-4(2-3-9)5(6,7)8/h2,9H,3H2,1H3/b4-2-
InChIKeyZWGFYNFPSDPOGE-RQOWECAXSA-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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Frequently Asked Questions

What is the IUPAC name of (Z)-4,4,4-trifluoro-3-methylbut-2-ene-1-thiol?
The IUPAC name of (Z)-4,4,4-trifluoro-3-methylbut-2-ene-1-thiol (CID 19843630) is (Z)-4,4,4-trifluoro-3-methylbut-2-ene-1-thiol.
What is the SMILES notation for (Z)-4,4,4-trifluoro-3-methylbut-2-ene-1-thiol?
The canonical SMILES for (Z)-4,4,4-trifluoro-3-methylbut-2-ene-1-thiol is C/C(=C/CS)C(F)(F)F.
What is the InChIKey of (Z)-4,4,4-trifluoro-3-methylbut-2-ene-1-thiol?
The InChIKey is ZWGFYNFPSDPOGE-RQOWECAXSA-N. The full InChI is InChI=1S/C5H7F3S/c1-4(2-3-9)5(6,7)8/h2,9H,3H2,1H3/b4-2-.
What are the key properties of (Z)-4,4,4-trifluoro-3-methylbut-2-ene-1-thiol?
(Z)-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 (Z)-4,4,4-trifluoro-3-methylbut-2-ene-1-thiol is sourced from PubChem (CID 19843630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).