N-ethyl-5,5,5-trifluoro-1-propylsulfanylpentan-2-amine

C10H20F3NS — CID 65128747

IUPACN-ethyl-5,5,5-trifluoro-1-propylsulfanylpentan-2-amine
SMILESCCCSCC(CCC(F)(F)F)NCC
InChIInChI=1S/C10H20F3NS/c1-3-7-15-8-9(14-4-2)5-6-10(11,12)13/h9,14H,3-8H2,1-2H3
InChIKeyYRAUTWKKKZUWJG-UHFFFAOYSA-N
MW243.34 g/mol
LogP3.45
Rot. Bonds8

About N-ethyl-5,5,5-trifluoro-1-propylsulfanylpentan-2-amine

N-ethyl-5,5,5-trifluoro-1-propylsulfanylpentan-2-amine (PubChem CID 65128747) has the molecular formula C10H20F3NS and a molecular weight of 243.34 g/mol. Its IUPAC name is N-ethyl-5,5,5-trifluoro-1-propylsulfanylpentan-2-amine.

Molecular Properties

Compound NameN-ethyl-5,5,5-trifluoro-1-propylsulfanylpentan-2-amine
PubChem CID65128747
Molecular FormulaC10H20F3NS
Molecular Weight243.34 g/mol
Exact Mass243.13
IUPAC NameN-ethyl-5,5,5-trifluoro-1-propylsulfanylpentan-2-amine
SMILESCCCSCC(CCC(F)(F)F)NCC
InChIInChI=1S/C10H20F3NS/c1-3-7-15-8-9(14-4-2)5-6-10(11,12)13/h9,14H,3-8H2,1-2H3
InChIKeyYRAUTWKKKZUWJG-UHFFFAOYSA-N
XLogP3.45
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.34
LogP ≤ 53.45
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 N-ethyl-5,5,5-trifluoro-1-propylsulfanylpentan-2-amine?
The IUPAC name of N-ethyl-5,5,5-trifluoro-1-propylsulfanylpentan-2-amine (CID 65128747) is N-ethyl-5,5,5-trifluoro-1-propylsulfanylpentan-2-amine.
What is the SMILES notation for N-ethyl-5,5,5-trifluoro-1-propylsulfanylpentan-2-amine?
The canonical SMILES for N-ethyl-5,5,5-trifluoro-1-propylsulfanylpentan-2-amine is CCCSCC(CCC(F)(F)F)NCC.
What is the InChIKey of N-ethyl-5,5,5-trifluoro-1-propylsulfanylpentan-2-amine?
The InChIKey is YRAUTWKKKZUWJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20F3NS/c1-3-7-15-8-9(14-4-2)5-6-10(11,12)13/h9,14H,3-8H2,1-2H3.
What are the key properties of N-ethyl-5,5,5-trifluoro-1-propylsulfanylpentan-2-amine?
N-ethyl-5,5,5-trifluoro-1-propylsulfanylpentan-2-amine has a molecular weight of 243.34 g/mol, XLogP of 3.45, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-5,5,5-trifluoro-1-propylsulfanylpentan-2-amine is sourced from PubChem (CID 65128747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).