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

C7H12F3NS — CID 82397861

IUPAC4-(2,2,2-trifluoroethyl)thian-3-amine
SMILESNC1CSCCC1CC(F)(F)F
InChIInChI=1S/C7H12F3NS/c8-7(9,10)3-5-1-2-12-4-6(5)11/h5-6H,1-4,11H2
InChIKeyBODVSNMWXPIXQY-UHFFFAOYSA-N
MW199.24 g/mol
LogP2.02
Rot. Bonds1

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

4-(2,2,2-trifluoroethyl)thian-3-amine (PubChem CID 82397861) has the molecular formula C7H12F3NS and a molecular weight of 199.24 g/mol. Its IUPAC name is 4-(2,2,2-trifluoroethyl)thian-3-amine.

Molecular Properties

Compound Name4-(2,2,2-trifluoroethyl)thian-3-amine
PubChem CID82397861
Molecular FormulaC7H12F3NS
Molecular Weight199.24 g/mol
Exact Mass199.06
IUPAC Name4-(2,2,2-trifluoroethyl)thian-3-amine
SMILESNC1CSCCC1CC(F)(F)F
InChIInChI=1S/C7H12F3NS/c8-7(9,10)3-5-1-2-12-4-6(5)11/h5-6H,1-4,11H2
InChIKeyBODVSNMWXPIXQY-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

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2,2-trifluoroethyl)thian-3-amine?
The IUPAC name of 4-(2,2,2-trifluoroethyl)thian-3-amine (CID 82397861) is 4-(2,2,2-trifluoroethyl)thian-3-amine.
What is the SMILES notation for 4-(2,2,2-trifluoroethyl)thian-3-amine?
The canonical SMILES for 4-(2,2,2-trifluoroethyl)thian-3-amine is NC1CSCCC1CC(F)(F)F.
What is the InChIKey of 4-(2,2,2-trifluoroethyl)thian-3-amine?
The InChIKey is BODVSNMWXPIXQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F3NS/c8-7(9,10)3-5-1-2-12-4-6(5)11/h5-6H,1-4,11H2.
What are the key properties of 4-(2,2,2-trifluoroethyl)thian-3-amine?
4-(2,2,2-trifluoroethyl)thian-3-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 4-(2,2,2-trifluoroethyl)thian-3-amine is sourced from PubChem (CID 82397861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).