1,1,1-trifluorobut-3-ene-2-thiol

C4H5F3S — CID 173287848

IUPAC1,1,1-trifluorobut-3-ene-2-thiol
SMILESC=CC(S)C(F)(F)F
InChIInChI=1S/C4H5F3S/c1-2-3(8)4(5,6)7/h2-3,8H,1H2
InChIKeyNREDGTJMFXNDMO-UHFFFAOYSA-N
MW142.14 g/mol
LogP2.03
Rot. Bonds1

About 1,1,1-trifluorobut-3-ene-2-thiol

1,1,1-trifluorobut-3-ene-2-thiol (PubChem CID 173287848) has the molecular formula C4H5F3S and a molecular weight of 142.14 g/mol. Its IUPAC name is 1,1,1-trifluorobut-3-ene-2-thiol.

Molecular Properties

Compound Name1,1,1-trifluorobut-3-ene-2-thiol
PubChem CID173287848
Molecular FormulaC4H5F3S
Molecular Weight142.14 g/mol
Exact Mass142.01
IUPAC Name1,1,1-trifluorobut-3-ene-2-thiol
SMILESC=CC(S)C(F)(F)F
InChIInChI=1S/C4H5F3S/c1-2-3(8)4(5,6)7/h2-3,8H,1H2
InChIKeyNREDGTJMFXNDMO-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 1,1,1-trifluorobut-3-ene-2-thiol?
The IUPAC name of 1,1,1-trifluorobut-3-ene-2-thiol (CID 173287848) is 1,1,1-trifluorobut-3-ene-2-thiol.
What is the SMILES notation for 1,1,1-trifluorobut-3-ene-2-thiol?
The canonical SMILES for 1,1,1-trifluorobut-3-ene-2-thiol is C=CC(S)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluorobut-3-ene-2-thiol?
The InChIKey is NREDGTJMFXNDMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5F3S/c1-2-3(8)4(5,6)7/h2-3,8H,1H2.
What are the key properties of 1,1,1-trifluorobut-3-ene-2-thiol?
1,1,1-trifluorobut-3-ene-2-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 1,1,1-trifluorobut-3-ene-2-thiol is sourced from PubChem (CID 173287848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).