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

C9H17F3N2S — CID 79951032

IUPAC3-(aminomethyl)-2-methyl-N-(2,2,2-trifluoroethyl)thian-3-amine
SMILESCC1SCCCC1(CN)NCC(F)(F)F
InChIInChI=1S/C9H17F3N2S/c1-7-8(5-13,3-2-4-15-7)14-6-9(10,11)12/h7,14H,2-6,13H2,1H3
InChIKeyCASTXMACVKRQRT-UHFFFAOYSA-N
MW242.31 g/mol
LogP1.75
Rot. Bonds3

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

3-(aminomethyl)-2-methyl-N-(2,2,2-trifluoroethyl)thian-3-amine (PubChem CID 79951032) has the molecular formula C9H17F3N2S and a molecular weight of 242.31 g/mol. Its IUPAC name is 3-(aminomethyl)-2-methyl-N-(2,2,2-trifluoroethyl)thian-3-amine.

Molecular Properties

Compound Name3-(aminomethyl)-2-methyl-N-(2,2,2-trifluoroethyl)thian-3-amine
PubChem CID79951032
Molecular FormulaC9H17F3N2S
Molecular Weight242.31 g/mol
Exact Mass242.11
IUPAC Name3-(aminomethyl)-2-methyl-N-(2,2,2-trifluoroethyl)thian-3-amine
SMILESCC1SCCCC1(CN)NCC(F)(F)F
InChIInChI=1S/C9H17F3N2S/c1-7-8(5-13,3-2-4-15-7)14-6-9(10,11)12/h7,14H,2-6,13H2,1H3
InChIKeyCASTXMACVKRQRT-UHFFFAOYSA-N
XLogP1.75
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-2-methyl-N-(2,2,2-trifluoroethyl)thian-3-amine?
The IUPAC name of 3-(aminomethyl)-2-methyl-N-(2,2,2-trifluoroethyl)thian-3-amine (CID 79951032) is 3-(aminomethyl)-2-methyl-N-(2,2,2-trifluoroethyl)thian-3-amine.
What is the SMILES notation for 3-(aminomethyl)-2-methyl-N-(2,2,2-trifluoroethyl)thian-3-amine?
The canonical SMILES for 3-(aminomethyl)-2-methyl-N-(2,2,2-trifluoroethyl)thian-3-amine is CC1SCCCC1(CN)NCC(F)(F)F.
What is the InChIKey of 3-(aminomethyl)-2-methyl-N-(2,2,2-trifluoroethyl)thian-3-amine?
The InChIKey is CASTXMACVKRQRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F3N2S/c1-7-8(5-13,3-2-4-15-7)14-6-9(10,11)12/h7,14H,2-6,13H2,1H3.
What are the key properties of 3-(aminomethyl)-2-methyl-N-(2,2,2-trifluoroethyl)thian-3-amine?
3-(aminomethyl)-2-methyl-N-(2,2,2-trifluoroethyl)thian-3-amine has a molecular weight of 242.31 g/mol, XLogP of 1.75, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-2-methyl-N-(2,2,2-trifluoroethyl)thian-3-amine is sourced from PubChem (CID 79951032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).