5,5-dimethyl-N-(2,2,2-trifluoroethyl)thian-3-amine

C9H16F3NS — CID 79955131

IUPAC5,5-dimethyl-N-(2,2,2-trifluoroethyl)thian-3-amine
SMILESCC1(C)CSCC(NCC(F)(F)F)C1
InChIInChI=1S/C9H16F3NS/c1-8(2)3-7(4-14-6-8)13-5-9(10,11)12/h7,13H,3-6H2,1-2H3
InChIKeyNBZYTBOHDWJLIA-UHFFFAOYSA-N
MW227.29 g/mol
LogP2.67
Rot. Bonds2

About 5,5-dimethyl-N-(2,2,2-trifluoroethyl)thian-3-amine

5,5-dimethyl-N-(2,2,2-trifluoroethyl)thian-3-amine (PubChem CID 79955131) has the molecular formula C9H16F3NS and a molecular weight of 227.29 g/mol. Its IUPAC name is 5,5-dimethyl-N-(2,2,2-trifluoroethyl)thian-3-amine.

Molecular Properties

Compound Name5,5-dimethyl-N-(2,2,2-trifluoroethyl)thian-3-amine
PubChem CID79955131
Molecular FormulaC9H16F3NS
Molecular Weight227.29 g/mol
Exact Mass227.10
IUPAC Name5,5-dimethyl-N-(2,2,2-trifluoroethyl)thian-3-amine
SMILESCC1(C)CSCC(NCC(F)(F)F)C1
InChIInChI=1S/C9H16F3NS/c1-8(2)3-7(4-14-6-8)13-5-9(10,11)12/h7,13H,3-6H2,1-2H3
InChIKeyNBZYTBOHDWJLIA-UHFFFAOYSA-N
XLogP2.67
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.29
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-N-(2,2,2-trifluoroethyl)thian-3-amine?
The IUPAC name of 5,5-dimethyl-N-(2,2,2-trifluoroethyl)thian-3-amine (CID 79955131) is 5,5-dimethyl-N-(2,2,2-trifluoroethyl)thian-3-amine.
What is the SMILES notation for 5,5-dimethyl-N-(2,2,2-trifluoroethyl)thian-3-amine?
The canonical SMILES for 5,5-dimethyl-N-(2,2,2-trifluoroethyl)thian-3-amine is CC1(C)CSCC(NCC(F)(F)F)C1.
What is the InChIKey of 5,5-dimethyl-N-(2,2,2-trifluoroethyl)thian-3-amine?
The InChIKey is NBZYTBOHDWJLIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NS/c1-8(2)3-7(4-14-6-8)13-5-9(10,11)12/h7,13H,3-6H2,1-2H3.
What are the key properties of 5,5-dimethyl-N-(2,2,2-trifluoroethyl)thian-3-amine?
5,5-dimethyl-N-(2,2,2-trifluoroethyl)thian-3-amine has a molecular weight of 227.29 g/mol, XLogP of 2.67, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-N-(2,2,2-trifluoroethyl)thian-3-amine is sourced from PubChem (CID 79955131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).