3,4,4-trifluorobut-3-ene-1-thiol

C4H5F3S — CID 21216958

IUPAC3,4,4-trifluorobut-3-ene-1-thiol
SMILESFC(F)=C(F)CCS
InChIInChI=1S/C4H5F3S/c5-3(1-2-8)4(6)7/h8H,1-2H2
InChIKeyDORCMSFNPGPEHA-UHFFFAOYSA-N
MW142.15 g/mol
LogP2.38
Rot. Bonds2

About 3,4,4-trifluorobut-3-ene-1-thiol

3,4,4-trifluorobut-3-ene-1-thiol (PubChem CID 21216958) has the molecular formula C4H5F3S and a molecular weight of 142.15 g/mol. Its IUPAC name is 3,4,4-trifluorobut-3-ene-1-thiol.

Molecular Properties

Compound Name3,4,4-trifluorobut-3-ene-1-thiol
PubChem CID21216958
Molecular FormulaC4H5F3S
Molecular Weight142.15 g/mol
Exact Mass142.01
IUPAC Name3,4,4-trifluorobut-3-ene-1-thiol
SMILESFC(F)=C(F)CCS
InChIInChI=1S/C4H5F3S/c5-3(1-2-8)4(6)7/h8H,1-2H2
InChIKeyDORCMSFNPGPEHA-UHFFFAOYSA-N
XLogP2.38
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.15
LogP ≤ 52.38
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 3,4,4-trifluorobut-3-ene-1-thiol?
The IUPAC name of 3,4,4-trifluorobut-3-ene-1-thiol (CID 21216958) is 3,4,4-trifluorobut-3-ene-1-thiol.
What is the SMILES notation for 3,4,4-trifluorobut-3-ene-1-thiol?
The canonical SMILES for 3,4,4-trifluorobut-3-ene-1-thiol is FC(F)=C(F)CCS.
What is the InChIKey of 3,4,4-trifluorobut-3-ene-1-thiol?
The InChIKey is DORCMSFNPGPEHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5F3S/c5-3(1-2-8)4(6)7/h8H,1-2H2.
What are the key properties of 3,4,4-trifluorobut-3-ene-1-thiol?
3,4,4-trifluorobut-3-ene-1-thiol has a molecular weight of 142.15 g/mol, XLogP of 2.38, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4-trifluorobut-3-ene-1-thiol is sourced from PubChem (CID 21216958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).