(1E)-3-(trifluoromethyl)buta-1,3-diene-1-thiol

C5H5F3S — CID 129140541

IUPAC(1E)-3-(trifluoromethyl)buta-1,3-diene-1-thiol
SMILESC=C(/C=C/S)C(F)(F)F
InChIInChI=1S/C5H5F3S/c1-4(2-3-9)5(6,7)8/h2-3,9H,1H2/b3-2+
InChIKeyAYWIBOSFKNAVKL-NSCUHMNNSA-N
MW154.16 g/mol
LogP2.55
Rot. Bonds1

About (1E)-3-(trifluoromethyl)buta-1,3-diene-1-thiol

(1E)-3-(trifluoromethyl)buta-1,3-diene-1-thiol (PubChem CID 129140541) has the molecular formula C5H5F3S and a molecular weight of 154.16 g/mol. Its IUPAC name is (1E)-3-(trifluoromethyl)buta-1,3-diene-1-thiol.

Molecular Properties

Compound Name(1E)-3-(trifluoromethyl)buta-1,3-diene-1-thiol
PubChem CID129140541
Molecular FormulaC5H5F3S
Molecular Weight154.16 g/mol
Exact Mass154.01
IUPAC Name(1E)-3-(trifluoromethyl)buta-1,3-diene-1-thiol
SMILESC=C(/C=C/S)C(F)(F)F
InChIInChI=1S/C5H5F3S/c1-4(2-3-9)5(6,7)8/h2-3,9H,1H2/b3-2+
InChIKeyAYWIBOSFKNAVKL-NSCUHMNNSA-N
XLogP2.55
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.16
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1E)-3-(trifluoromethyl)buta-1,3-diene-1-thiol?
The IUPAC name of (1E)-3-(trifluoromethyl)buta-1,3-diene-1-thiol (CID 129140541) is (1E)-3-(trifluoromethyl)buta-1,3-diene-1-thiol.
What is the SMILES notation for (1E)-3-(trifluoromethyl)buta-1,3-diene-1-thiol?
The canonical SMILES for (1E)-3-(trifluoromethyl)buta-1,3-diene-1-thiol is C=C(/C=C/S)C(F)(F)F.
What is the InChIKey of (1E)-3-(trifluoromethyl)buta-1,3-diene-1-thiol?
The InChIKey is AYWIBOSFKNAVKL-NSCUHMNNSA-N. The full InChI is InChI=1S/C5H5F3S/c1-4(2-3-9)5(6,7)8/h2-3,9H,1H2/b3-2+.
What are the key properties of (1E)-3-(trifluoromethyl)buta-1,3-diene-1-thiol?
(1E)-3-(trifluoromethyl)buta-1,3-diene-1-thiol has a molecular weight of 154.16 g/mol, XLogP of 2.55, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-3-(trifluoromethyl)buta-1,3-diene-1-thiol is sourced from PubChem (CID 129140541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).