5,5,5-trifluoro-1-methylsulfanyl-N-propylpentan-2-amine

C9H18F3NS — CID 64567636

IUPAC5,5,5-trifluoro-1-methylsulfanyl-N-propylpentan-2-amine
SMILESCCCNC(CCC(F)(F)F)CSC
InChIInChI=1S/C9H18F3NS/c1-3-6-13-8(7-14-2)4-5-9(10,11)12/h8,13H,3-7H2,1-2H3
InChIKeyWGOCIHFLWUWCQH-UHFFFAOYSA-N
MW229.31 g/mol
LogP3.06
Rot. Bonds7

About 5,5,5-trifluoro-1-methylsulfanyl-N-propylpentan-2-amine

5,5,5-trifluoro-1-methylsulfanyl-N-propylpentan-2-amine (PubChem CID 64567636) has the molecular formula C9H18F3NS and a molecular weight of 229.31 g/mol. Its IUPAC name is 5,5,5-trifluoro-1-methylsulfanyl-N-propylpentan-2-amine.

Molecular Properties

Compound Name5,5,5-trifluoro-1-methylsulfanyl-N-propylpentan-2-amine
PubChem CID64567636
Molecular FormulaC9H18F3NS
Molecular Weight229.31 g/mol
Exact Mass229.11
IUPAC Name5,5,5-trifluoro-1-methylsulfanyl-N-propylpentan-2-amine
SMILESCCCNC(CCC(F)(F)F)CSC
InChIInChI=1S/C9H18F3NS/c1-3-6-13-8(7-14-2)4-5-9(10,11)12/h8,13H,3-7H2,1-2H3
InChIKeyWGOCIHFLWUWCQH-UHFFFAOYSA-N
XLogP3.06
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.31
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5,5,5-trifluoro-1-methylsulfanyl-N-propylpentan-2-amine?
The IUPAC name of 5,5,5-trifluoro-1-methylsulfanyl-N-propylpentan-2-amine (CID 64567636) is 5,5,5-trifluoro-1-methylsulfanyl-N-propylpentan-2-amine.
What is the SMILES notation for 5,5,5-trifluoro-1-methylsulfanyl-N-propylpentan-2-amine?
The canonical SMILES for 5,5,5-trifluoro-1-methylsulfanyl-N-propylpentan-2-amine is CCCNC(CCC(F)(F)F)CSC.
What is the InChIKey of 5,5,5-trifluoro-1-methylsulfanyl-N-propylpentan-2-amine?
The InChIKey is WGOCIHFLWUWCQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18F3NS/c1-3-6-13-8(7-14-2)4-5-9(10,11)12/h8,13H,3-7H2,1-2H3.
What are the key properties of 5,5,5-trifluoro-1-methylsulfanyl-N-propylpentan-2-amine?
5,5,5-trifluoro-1-methylsulfanyl-N-propylpentan-2-amine has a molecular weight of 229.31 g/mol, XLogP of 3.06, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,5-trifluoro-1-methylsulfanyl-N-propylpentan-2-amine is sourced from PubChem (CID 64567636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).