2,2,2-trifluoroethanethiol

C2H3F3S — CID 4133924

IUPAC2,2,2-trifluoroethanethiol
SMILESFC(F)(F)CS
InChIInChI=1S/C2H3F3S/c3-2(4,5)1-6/h6H,1H2
InChIKeyRYRLLAOLJVDVNN-UHFFFAOYSA-N
MW116.11 g/mol
LogP1.48
Rot. Bonds

About 2,2,2-trifluoroethanethiol

2,2,2-trifluoroethanethiol (PubChem CID 4133924) has the molecular formula C2H3F3S and a molecular weight of 116.11 g/mol. Its IUPAC name is 2,2,2-trifluoroethanethiol.

Molecular Properties

Compound Name2,2,2-trifluoroethanethiol
PubChem CID4133924
Molecular FormulaC2H3F3S
Molecular Weight116.11 g/mol
Exact Mass115.99
IUPAC Name2,2,2-trifluoroethanethiol
SMILESFC(F)(F)CS
InChIInChI=1S/C2H3F3S/c3-2(4,5)1-6/h6H,1H2
InChIKeyRYRLLAOLJVDVNN-UHFFFAOYSA-N
XLogP1.48
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.11
LogP ≤ 51.48
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 2,2,2-trifluoroethanethiol?
The IUPAC name of 2,2,2-trifluoroethanethiol (CID 4133924) 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.
What is the InChIKey of 2,2,2-trifluoroethanethiol?
The InChIKey is RYRLLAOLJVDVNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H3F3S/c3-2(4,5)1-6/h6H,1H2.
What are the key properties of 2,2,2-trifluoroethanethiol?
2,2,2-trifluoroethanethiol has a molecular weight of 116.11 g/mol, XLogP of 1.48, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethanethiol is sourced from PubChem (CID 4133924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).