2,2,2-trifluoroethanethiol

C4H6F6S2 — CID 158036504

IUPAC2,2,2-trifluoroethanethiol
SMILESFC(F)(F)CS.FC(F)(F)CS
InChIInChI=1S/2C2H3F3S/c2*3-2(4,5)1-6/h2*6H,1H2
InChIKeyFHURNXDKWGPPJT-UHFFFAOYSA-N
MW232.21 g/mol
LogP2.96
Rot. Bonds

About 2,2,2-trifluoroethanethiol

2,2,2-trifluoroethanethiol (PubChem CID 158036504) has the molecular formula C4H6F6S2 and a molecular weight of 232.21 g/mol. Its IUPAC name is 2,2,2-trifluoroethanethiol.

Molecular Properties

Compound Name2,2,2-trifluoroethanethiol
PubChem CID158036504
Molecular FormulaC4H6F6S2
Molecular Weight232.21 g/mol
Exact Mass231.98
IUPAC Name2,2,2-trifluoroethanethiol
SMILESFC(F)(F)CS.FC(F)(F)CS
InChIInChI=1S/2C2H3F3S/c2*3-2(4,5)1-6/h2*6H,1H2
InChIKeyFHURNXDKWGPPJT-UHFFFAOYSA-N
XLogP2.96
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.21
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 2,2,2-trifluoroethanethiol?
The IUPAC name of 2,2,2-trifluoroethanethiol (CID 158036504) is 2,2,2-trifluoroethanethiol.
What is the SMILES notation for 2,2,2-trifluoroethanethiol?
The canonical SMILES for 2,2,2-trifluoroethanethiol is FC(F)(F)CS.FC(F)(F)CS.
What is the InChIKey of 2,2,2-trifluoroethanethiol?
The InChIKey is FHURNXDKWGPPJT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C2H3F3S/c2*3-2(4,5)1-6/h2*6H,1H2.
What are the key properties of 2,2,2-trifluoroethanethiol?
2,2,2-trifluoroethanethiol has a molecular weight of 232.21 g/mol, XLogP of 2.96, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethanethiol is sourced from PubChem (CID 158036504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).