3-methylsulfanyl-N-(2,2,2-trifluoroethyl)propan-1-amine

C6H12F3NS — CID 28608729

IUPAC3-methylsulfanyl-N-(2,2,2-trifluoroethyl)propan-1-amine
SMILESCSCCCNCC(F)(F)F
InChIInChI=1S/C6H12F3NS/c1-11-4-2-3-10-5-6(7,8)9/h10H,2-5H2,1H3
InChIKeyJEDRNPQYFRWIDJ-UHFFFAOYSA-N
MW187.23 g/mol
LogP1.89
Rot. Bonds5

About 3-methylsulfanyl-N-(2,2,2-trifluoroethyl)propan-1-amine

3-methylsulfanyl-N-(2,2,2-trifluoroethyl)propan-1-amine (PubChem CID 28608729) has the molecular formula C6H12F3NS and a molecular weight of 187.23 g/mol. Its IUPAC name is 3-methylsulfanyl-N-(2,2,2-trifluoroethyl)propan-1-amine.

Molecular Properties

Compound Name3-methylsulfanyl-N-(2,2,2-trifluoroethyl)propan-1-amine
PubChem CID28608729
Molecular FormulaC6H12F3NS
Molecular Weight187.23 g/mol
Exact Mass187.06
IUPAC Name3-methylsulfanyl-N-(2,2,2-trifluoroethyl)propan-1-amine
SMILESCSCCCNCC(F)(F)F
InChIInChI=1S/C6H12F3NS/c1-11-4-2-3-10-5-6(7,8)9/h10H,2-5H2,1H3
InChIKeyJEDRNPQYFRWIDJ-UHFFFAOYSA-N
XLogP1.89
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.23
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanyl-N-(2,2,2-trifluoroethyl)propan-1-amine?
The IUPAC name of 3-methylsulfanyl-N-(2,2,2-trifluoroethyl)propan-1-amine (CID 28608729) is 3-methylsulfanyl-N-(2,2,2-trifluoroethyl)propan-1-amine.
What is the SMILES notation for 3-methylsulfanyl-N-(2,2,2-trifluoroethyl)propan-1-amine?
The canonical SMILES for 3-methylsulfanyl-N-(2,2,2-trifluoroethyl)propan-1-amine is CSCCCNCC(F)(F)F.
What is the InChIKey of 3-methylsulfanyl-N-(2,2,2-trifluoroethyl)propan-1-amine?
The InChIKey is JEDRNPQYFRWIDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12F3NS/c1-11-4-2-3-10-5-6(7,8)9/h10H,2-5H2,1H3.
What are the key properties of 3-methylsulfanyl-N-(2,2,2-trifluoroethyl)propan-1-amine?
3-methylsulfanyl-N-(2,2,2-trifluoroethyl)propan-1-amine has a molecular weight of 187.23 g/mol, XLogP of 1.89, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-N-(2,2,2-trifluoroethyl)propan-1-amine is sourced from PubChem (CID 28608729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).