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

C8H14F3NS — CID 79957075

IUPAC2-methyl-N-(2,2,2-trifluoroethyl)thian-3-amine
SMILESCC1SCCCC1NCC(F)(F)F
InChIInChI=1S/C8H14F3NS/c1-6-7(3-2-4-13-6)12-5-8(9,10)11/h6-7,12H,2-5H2,1H3
InChIKeyMSDCEEFRFQOZSV-UHFFFAOYSA-N
MW213.27 g/mol
LogP2.42
Rot. Bonds2

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

2-methyl-N-(2,2,2-trifluoroethyl)thian-3-amine (PubChem CID 79957075) has the molecular formula C8H14F3NS and a molecular weight of 213.27 g/mol. Its IUPAC name is 2-methyl-N-(2,2,2-trifluoroethyl)thian-3-amine.

Molecular Properties

Compound Name2-methyl-N-(2,2,2-trifluoroethyl)thian-3-amine
PubChem CID79957075
Molecular FormulaC8H14F3NS
Molecular Weight213.27 g/mol
Exact Mass213.08
IUPAC Name2-methyl-N-(2,2,2-trifluoroethyl)thian-3-amine
SMILESCC1SCCCC1NCC(F)(F)F
InChIInChI=1S/C8H14F3NS/c1-6-7(3-2-4-13-6)12-5-8(9,10)11/h6-7,12H,2-5H2,1H3
InChIKeyMSDCEEFRFQOZSV-UHFFFAOYSA-N
XLogP2.42
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.27
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(2,2,2-trifluoroethyl)thian-3-amine?
The IUPAC name of 2-methyl-N-(2,2,2-trifluoroethyl)thian-3-amine (CID 79957075) is 2-methyl-N-(2,2,2-trifluoroethyl)thian-3-amine.
What is the SMILES notation for 2-methyl-N-(2,2,2-trifluoroethyl)thian-3-amine?
The canonical SMILES for 2-methyl-N-(2,2,2-trifluoroethyl)thian-3-amine is CC1SCCCC1NCC(F)(F)F.
What is the InChIKey of 2-methyl-N-(2,2,2-trifluoroethyl)thian-3-amine?
The InChIKey is MSDCEEFRFQOZSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F3NS/c1-6-7(3-2-4-13-6)12-5-8(9,10)11/h6-7,12H,2-5H2,1H3.
What are the key properties of 2-methyl-N-(2,2,2-trifluoroethyl)thian-3-amine?
2-methyl-N-(2,2,2-trifluoroethyl)thian-3-amine has a molecular weight of 213.27 g/mol, XLogP of 2.42, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(2,2,2-trifluoroethyl)thian-3-amine is sourced from PubChem (CID 79957075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).