5,5,5-trifluoropentane-2-thiol

C5H9F3S — CID 142924298

IUPAC5,5,5-trifluoropentane-2-thiol
SMILESCC(S)CCC(F)(F)F
InChIInChI=1S/C5H9F3S/c1-4(9)2-3-5(6,7)8/h4,9H,2-3H2,1H3
InChIKeyIGJDYDOOVFOFAG-UHFFFAOYSA-N
MW158.19 g/mol
LogP2.65
Rot. Bonds2

About 5,5,5-trifluoropentane-2-thiol

5,5,5-trifluoropentane-2-thiol (PubChem CID 142924298) has the molecular formula C5H9F3S and a molecular weight of 158.19 g/mol. Its IUPAC name is 5,5,5-trifluoropentane-2-thiol.

Molecular Properties

Compound Name5,5,5-trifluoropentane-2-thiol
PubChem CID142924298
Molecular FormulaC5H9F3S
Molecular Weight158.19 g/mol
Exact Mass158.04
IUPAC Name5,5,5-trifluoropentane-2-thiol
SMILESCC(S)CCC(F)(F)F
InChIInChI=1S/C5H9F3S/c1-4(9)2-3-5(6,7)8/h4,9H,2-3H2,1H3
InChIKeyIGJDYDOOVFOFAG-UHFFFAOYSA-N
XLogP2.65
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.19
LogP ≤ 52.65
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 5,5,5-trifluoropentane-2-thiol?
The IUPAC name of 5,5,5-trifluoropentane-2-thiol (CID 142924298) is 5,5,5-trifluoropentane-2-thiol.
What is the SMILES notation for 5,5,5-trifluoropentane-2-thiol?
The canonical SMILES for 5,5,5-trifluoropentane-2-thiol is CC(S)CCC(F)(F)F.
What is the InChIKey of 5,5,5-trifluoropentane-2-thiol?
The InChIKey is IGJDYDOOVFOFAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9F3S/c1-4(9)2-3-5(6,7)8/h4,9H,2-3H2,1H3.
What are the key properties of 5,5,5-trifluoropentane-2-thiol?
5,5,5-trifluoropentane-2-thiol has a molecular weight of 158.19 g/mol, XLogP of 2.65, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,5-trifluoropentane-2-thiol is sourced from PubChem (CID 142924298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).