N-(2-ethylsulfanylethyl)pent-1-yn-3-amine

C9H17NS — CID 106229034

IUPACN-(2-ethylsulfanylethyl)pent-1-yn-3-amine
SMILESC#CC(CC)NCCSCC
InChIInChI=1S/C9H17NS/c1-4-9(5-2)10-7-8-11-6-3/h1,9-10H,5-8H2,2-3H3
InChIKeyNOURKTHSHRESKZ-UHFFFAOYSA-N
MW171.31 g/mol
LogP1.74
Rot. Bonds6

About N-(2-ethylsulfanylethyl)pent-1-yn-3-amine

N-(2-ethylsulfanylethyl)pent-1-yn-3-amine (PubChem CID 106229034) has the molecular formula C9H17NS and a molecular weight of 171.31 g/mol. Its IUPAC name is N-(2-ethylsulfanylethyl)pent-1-yn-3-amine.

Molecular Properties

Compound NameN-(2-ethylsulfanylethyl)pent-1-yn-3-amine
PubChem CID106229034
Molecular FormulaC9H17NS
Molecular Weight171.31 g/mol
Exact Mass171.11
IUPAC NameN-(2-ethylsulfanylethyl)pent-1-yn-3-amine
SMILESC#CC(CC)NCCSCC
InChIInChI=1S/C9H17NS/c1-4-9(5-2)10-7-8-11-6-3/h1,9-10H,5-8H2,2-3H3
InChIKeyNOURKTHSHRESKZ-UHFFFAOYSA-N
XLogP1.74
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.31
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-ethylsulfanylethyl)pent-1-yn-3-amine?
The IUPAC name of N-(2-ethylsulfanylethyl)pent-1-yn-3-amine (CID 106229034) is N-(2-ethylsulfanylethyl)pent-1-yn-3-amine.
What is the SMILES notation for N-(2-ethylsulfanylethyl)pent-1-yn-3-amine?
The canonical SMILES for N-(2-ethylsulfanylethyl)pent-1-yn-3-amine is C#CC(CC)NCCSCC.
What is the InChIKey of N-(2-ethylsulfanylethyl)pent-1-yn-3-amine?
The InChIKey is NOURKTHSHRESKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NS/c1-4-9(5-2)10-7-8-11-6-3/h1,9-10H,5-8H2,2-3H3.
What are the key properties of N-(2-ethylsulfanylethyl)pent-1-yn-3-amine?
N-(2-ethylsulfanylethyl)pent-1-yn-3-amine has a molecular weight of 171.31 g/mol, XLogP of 1.74, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethylsulfanylethyl)pent-1-yn-3-amine is sourced from PubChem (CID 106229034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).