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

C7H12F3NS — CID 62872682

IUPACN-(2,2,2-trifluoroethyl)thian-3-amine
SMILESFC(F)(F)CNC1CCCSC1
InChIInChI=1S/C7H12F3NS/c8-7(9,10)5-11-6-2-1-3-12-4-6/h6,11H,1-5H2
InChIKeyKZCJWNBIKQKNNH-UHFFFAOYSA-N
MW199.24 g/mol
LogP2.03
Rot. Bonds2

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

N-(2,2,2-trifluoroethyl)thian-3-amine (PubChem CID 62872682) has the molecular formula C7H12F3NS and a molecular weight of 199.24 g/mol. Its IUPAC name is N-(2,2,2-trifluoroethyl)thian-3-amine.

Molecular Properties

Compound NameN-(2,2,2-trifluoroethyl)thian-3-amine
PubChem CID62872682
Molecular FormulaC7H12F3NS
Molecular Weight199.24 g/mol
Exact Mass199.06
IUPAC NameN-(2,2,2-trifluoroethyl)thian-3-amine
SMILESFC(F)(F)CNC1CCCSC1
InChIInChI=1S/C7H12F3NS/c8-7(9,10)5-11-6-2-1-3-12-4-6/h6,11H,1-5H2
InChIKeyKZCJWNBIKQKNNH-UHFFFAOYSA-N
XLogP2.03
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.24
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(2,2,2-trifluoroethyl)thian-3-amine?
The IUPAC name of N-(2,2,2-trifluoroethyl)thian-3-amine (CID 62872682) is N-(2,2,2-trifluoroethyl)thian-3-amine.
What is the SMILES notation for N-(2,2,2-trifluoroethyl)thian-3-amine?
The canonical SMILES for N-(2,2,2-trifluoroethyl)thian-3-amine is FC(F)(F)CNC1CCCSC1.
What is the InChIKey of N-(2,2,2-trifluoroethyl)thian-3-amine?
The InChIKey is KZCJWNBIKQKNNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F3NS/c8-7(9,10)5-11-6-2-1-3-12-4-6/h6,11H,1-5H2.
What are the key properties of N-(2,2,2-trifluoroethyl)thian-3-amine?
N-(2,2,2-trifluoroethyl)thian-3-amine has a molecular weight of 199.24 g/mol, XLogP of 2.03, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2,2-trifluoroethyl)thian-3-amine is sourced from PubChem (CID 62872682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).