1,1,1-trifluoropentane-2-thione

C5H7F3S — CID 91756811

IUPAC1,1,1-trifluoropentane-2-thione
SMILESCCCC(=S)C(F)(F)F
InChIInChI=1S/C5H7F3S/c1-2-3-4(9)5(6,7)8/h2-3H2,1H3
InChIKeyWZLRWCHJXZMVEM-UHFFFAOYSA-N
MW156.17 g/mol
LogP2.72
Rot. Bonds2

About 1,1,1-trifluoropentane-2-thione

1,1,1-trifluoropentane-2-thione (PubChem CID 91756811) has the molecular formula C5H7F3S and a molecular weight of 156.17 g/mol. Its IUPAC name is 1,1,1-trifluoropentane-2-thione.

Molecular Properties

Compound Name1,1,1-trifluoropentane-2-thione
PubChem CID91756811
Molecular FormulaC5H7F3S
Molecular Weight156.17 g/mol
Exact Mass156.02
IUPAC Name1,1,1-trifluoropentane-2-thione
SMILESCCCC(=S)C(F)(F)F
InChIInChI=1S/C5H7F3S/c1-2-3-4(9)5(6,7)8/h2-3H2,1H3
InChIKeyWZLRWCHJXZMVEM-UHFFFAOYSA-N
XLogP2.72
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.17
LogP ≤ 52.72
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 1,1,1-trifluoropentane-2-thione?
The IUPAC name of 1,1,1-trifluoropentane-2-thione (CID 91756811) is 1,1,1-trifluoropentane-2-thione.
What is the SMILES notation for 1,1,1-trifluoropentane-2-thione?
The canonical SMILES for 1,1,1-trifluoropentane-2-thione is CCCC(=S)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoropentane-2-thione?
The InChIKey is WZLRWCHJXZMVEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7F3S/c1-2-3-4(9)5(6,7)8/h2-3H2,1H3.
What are the key properties of 1,1,1-trifluoropentane-2-thione?
1,1,1-trifluoropentane-2-thione has a molecular weight of 156.17 g/mol, XLogP of 2.72, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoropentane-2-thione is sourced from PubChem (CID 91756811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).