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

C8H15F3N2S — CID 65376561

IUPAC3-(aminomethyl)-N-(2,2,2-trifluoroethyl)thian-3-amine
SMILESNCC1(NCC(F)(F)F)CCCSC1
InChIInChI=1S/C8H15F3N2S/c9-8(10,11)5-13-7(4-12)2-1-3-14-6-7/h13H,1-6,12H2
InChIKeyDQKKFDSUEYNCSS-UHFFFAOYSA-N
MW228.28 g/mol
LogP1.36
Rot. Bonds3

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

3-(aminomethyl)-N-(2,2,2-trifluoroethyl)thian-3-amine (PubChem CID 65376561) has the molecular formula C8H15F3N2S and a molecular weight of 228.28 g/mol. Its IUPAC name is 3-(aminomethyl)-N-(2,2,2-trifluoroethyl)thian-3-amine.

Molecular Properties

Compound Name3-(aminomethyl)-N-(2,2,2-trifluoroethyl)thian-3-amine
PubChem CID65376561
Molecular FormulaC8H15F3N2S
Molecular Weight228.28 g/mol
Exact Mass228.09
IUPAC Name3-(aminomethyl)-N-(2,2,2-trifluoroethyl)thian-3-amine
SMILESNCC1(NCC(F)(F)F)CCCSC1
InChIInChI=1S/C8H15F3N2S/c9-8(10,11)5-13-7(4-12)2-1-3-14-6-7/h13H,1-6,12H2
InChIKeyDQKKFDSUEYNCSS-UHFFFAOYSA-N
XLogP1.36
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.28
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-N-(2,2,2-trifluoroethyl)thian-3-amine?
The IUPAC name of 3-(aminomethyl)-N-(2,2,2-trifluoroethyl)thian-3-amine (CID 65376561) is 3-(aminomethyl)-N-(2,2,2-trifluoroethyl)thian-3-amine.
What is the SMILES notation for 3-(aminomethyl)-N-(2,2,2-trifluoroethyl)thian-3-amine?
The canonical SMILES for 3-(aminomethyl)-N-(2,2,2-trifluoroethyl)thian-3-amine is NCC1(NCC(F)(F)F)CCCSC1.
What is the InChIKey of 3-(aminomethyl)-N-(2,2,2-trifluoroethyl)thian-3-amine?
The InChIKey is DQKKFDSUEYNCSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15F3N2S/c9-8(10,11)5-13-7(4-12)2-1-3-14-6-7/h13H,1-6,12H2.
What are the key properties of 3-(aminomethyl)-N-(2,2,2-trifluoroethyl)thian-3-amine?
3-(aminomethyl)-N-(2,2,2-trifluoroethyl)thian-3-amine has a molecular weight of 228.28 g/mol, XLogP of 1.36, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-N-(2,2,2-trifluoroethyl)thian-3-amine is sourced from PubChem (CID 65376561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).