4,4,4-trifluorobutane-2-thione

C4H5F3S — CID 54404439

IUPAC4,4,4-trifluorobutane-2-thione
SMILESCC(=S)CC(F)(F)F
InChIInChI=1S/C4H5F3S/c1-3(8)2-4(5,6)7/h2H2,1H3
InChIKeyVPRGMSHUFQTGPH-UHFFFAOYSA-N
MW142.15 g/mol
LogP2.33
Rot. Bonds1

About 4,4,4-trifluorobutane-2-thione

4,4,4-trifluorobutane-2-thione (PubChem CID 54404439) has the molecular formula C4H5F3S and a molecular weight of 142.15 g/mol. Its IUPAC name is 4,4,4-trifluorobutane-2-thione.

Molecular Properties

Compound Name4,4,4-trifluorobutane-2-thione
PubChem CID54404439
Molecular FormulaC4H5F3S
Molecular Weight142.15 g/mol
Exact Mass142.01
IUPAC Name4,4,4-trifluorobutane-2-thione
SMILESCC(=S)CC(F)(F)F
InChIInChI=1S/C4H5F3S/c1-3(8)2-4(5,6)7/h2H2,1H3
InChIKeyVPRGMSHUFQTGPH-UHFFFAOYSA-N
XLogP2.33
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.15
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluorobutane-2-thione?
The IUPAC name of 4,4,4-trifluorobutane-2-thione (CID 54404439) is 4,4,4-trifluorobutane-2-thione.
What is the SMILES notation for 4,4,4-trifluorobutane-2-thione?
The canonical SMILES for 4,4,4-trifluorobutane-2-thione is CC(=S)CC(F)(F)F.
What is the InChIKey of 4,4,4-trifluorobutane-2-thione?
The InChIKey is VPRGMSHUFQTGPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5F3S/c1-3(8)2-4(5,6)7/h2H2,1H3.
What are the key properties of 4,4,4-trifluorobutane-2-thione?
4,4,4-trifluorobutane-2-thione has a molecular weight of 142.15 g/mol, XLogP of 2.33, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluorobutane-2-thione is sourced from PubChem (CID 54404439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).