3-(2,2,2-trifluoroethyl)thian-4-amine

C7H12F3NS — CID 82397860

IUPAC3-(2,2,2-trifluoroethyl)thian-4-amine
SMILESNC1CCSCC1CC(F)(F)F
InChIInChI=1S/C7H12F3NS/c8-7(9,10)3-5-4-12-2-1-6(5)11/h5-6H,1-4,11H2
InChIKeyNYYSTYLHODWBMJ-UHFFFAOYSA-N
MW199.24 g/mol
LogP2.02
Rot. Bonds1

About 3-(2,2,2-trifluoroethyl)thian-4-amine

3-(2,2,2-trifluoroethyl)thian-4-amine (PubChem CID 82397860) has the molecular formula C7H12F3NS and a molecular weight of 199.24 g/mol. Its IUPAC name is 3-(2,2,2-trifluoroethyl)thian-4-amine.

Molecular Properties

Compound Name3-(2,2,2-trifluoroethyl)thian-4-amine
PubChem CID82397860
Molecular FormulaC7H12F3NS
Molecular Weight199.24 g/mol
Exact Mass199.06
IUPAC Name3-(2,2,2-trifluoroethyl)thian-4-amine
SMILESNC1CCSCC1CC(F)(F)F
InChIInChI=1S/C7H12F3NS/c8-7(9,10)3-5-4-12-2-1-6(5)11/h5-6H,1-4,11H2
InChIKeyNYYSTYLHODWBMJ-UHFFFAOYSA-N
XLogP2.02
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.24
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-(2,2,2-trifluoroethyl)thian-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(2,2,2-trifluoroethyl)thian-4-amine?
The IUPAC name of 3-(2,2,2-trifluoroethyl)thian-4-amine (CID 82397860) is 3-(2,2,2-trifluoroethyl)thian-4-amine.
What is the SMILES notation for 3-(2,2,2-trifluoroethyl)thian-4-amine?
The canonical SMILES for 3-(2,2,2-trifluoroethyl)thian-4-amine is NC1CCSCC1CC(F)(F)F.
What is the InChIKey of 3-(2,2,2-trifluoroethyl)thian-4-amine?
The InChIKey is NYYSTYLHODWBMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F3NS/c8-7(9,10)3-5-4-12-2-1-6(5)11/h5-6H,1-4,11H2.
What are the key properties of 3-(2,2,2-trifluoroethyl)thian-4-amine?
3-(2,2,2-trifluoroethyl)thian-4-amine has a molecular weight of 199.24 g/mol, XLogP of 2.02, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2,2-trifluoroethyl)thian-4-amine is sourced from PubChem (CID 82397860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).