4,4,4-trifluorobut-2-ene-1-thiol

C4H5F3S — CID 173221180

IUPAC4,4,4-trifluorobut-2-ene-1-thiol
SMILESFC(F)(F)C=CCS
InChIInChI=1S/C4H5F3S/c5-4(6,7)2-1-3-8/h1-2,8H,3H2
InChIKeyWEVKNKWNBZFMAC-UHFFFAOYSA-N
MW142.14 g/mol
LogP2.03
Rot. Bonds1

About 4,4,4-trifluorobut-2-ene-1-thiol

4,4,4-trifluorobut-2-ene-1-thiol (PubChem CID 173221180) has the molecular formula C4H5F3S and a molecular weight of 142.14 g/mol. Its IUPAC name is 4,4,4-trifluorobut-2-ene-1-thiol.

Molecular Properties

Compound Name4,4,4-trifluorobut-2-ene-1-thiol
PubChem CID173221180
Molecular FormulaC4H5F3S
Molecular Weight142.14 g/mol
Exact Mass142.01
IUPAC Name4,4,4-trifluorobut-2-ene-1-thiol
SMILESFC(F)(F)C=CCS
InChIInChI=1S/C4H5F3S/c5-4(6,7)2-1-3-8/h1-2,8H,3H2
InChIKeyWEVKNKWNBZFMAC-UHFFFAOYSA-N
XLogP2.03
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.14
LogP ≤ 52.03
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 4,4,4-trifluorobut-2-ene-1-thiol?
The IUPAC name of 4,4,4-trifluorobut-2-ene-1-thiol (CID 173221180) is 4,4,4-trifluorobut-2-ene-1-thiol.
What is the SMILES notation for 4,4,4-trifluorobut-2-ene-1-thiol?
The canonical SMILES for 4,4,4-trifluorobut-2-ene-1-thiol is FC(F)(F)C=CCS.
What is the InChIKey of 4,4,4-trifluorobut-2-ene-1-thiol?
The InChIKey is WEVKNKWNBZFMAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5F3S/c5-4(6,7)2-1-3-8/h1-2,8H,3H2.
What are the key properties of 4,4,4-trifluorobut-2-ene-1-thiol?
4,4,4-trifluorobut-2-ene-1-thiol has a molecular weight of 142.14 g/mol, XLogP of 2.03, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluorobut-2-ene-1-thiol is sourced from PubChem (CID 173221180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).