N-(2-prop-2-enylsulfanylethyl)but-3-yn-1-amine

C9H15NS — CID 106427776

IUPACN-(2-prop-2-enylsulfanylethyl)but-3-yn-1-amine
SMILESC#CCCNCCSCC=C
InChIInChI=1S/C9H15NS/c1-3-5-6-10-7-9-11-8-4-2/h1,4,10H,2,5-9H2
InChIKeyVWEPQZKBJONZIW-UHFFFAOYSA-N
MW169.29 g/mol
LogP1.52
Rot. Bonds7

About N-(2-prop-2-enylsulfanylethyl)but-3-yn-1-amine

N-(2-prop-2-enylsulfanylethyl)but-3-yn-1-amine (PubChem CID 106427776) has the molecular formula C9H15NS and a molecular weight of 169.29 g/mol. Its IUPAC name is N-(2-prop-2-enylsulfanylethyl)but-3-yn-1-amine.

Molecular Properties

Compound NameN-(2-prop-2-enylsulfanylethyl)but-3-yn-1-amine
PubChem CID106427776
Molecular FormulaC9H15NS
Molecular Weight169.29 g/mol
Exact Mass169.09
IUPAC NameN-(2-prop-2-enylsulfanylethyl)but-3-yn-1-amine
SMILESC#CCCNCCSCC=C
InChIInChI=1S/C9H15NS/c1-3-5-6-10-7-9-11-8-4-2/h1,4,10H,2,5-9H2
InChIKeyVWEPQZKBJONZIW-UHFFFAOYSA-N
XLogP1.52
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.29
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-(2-prop-2-enylsulfanylethyl)but-3-yn-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(2-prop-2-enylsulfanylethyl)but-3-yn-1-amine?
The IUPAC name of N-(2-prop-2-enylsulfanylethyl)but-3-yn-1-amine (CID 106427776) is N-(2-prop-2-enylsulfanylethyl)but-3-yn-1-amine.
What is the SMILES notation for N-(2-prop-2-enylsulfanylethyl)but-3-yn-1-amine?
The canonical SMILES for N-(2-prop-2-enylsulfanylethyl)but-3-yn-1-amine is C#CCCNCCSCC=C.
What is the InChIKey of N-(2-prop-2-enylsulfanylethyl)but-3-yn-1-amine?
The InChIKey is VWEPQZKBJONZIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NS/c1-3-5-6-10-7-9-11-8-4-2/h1,4,10H,2,5-9H2.
What are the key properties of N-(2-prop-2-enylsulfanylethyl)but-3-yn-1-amine?
N-(2-prop-2-enylsulfanylethyl)but-3-yn-1-amine has a molecular weight of 169.29 g/mol, XLogP of 1.52, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-prop-2-enylsulfanylethyl)but-3-yn-1-amine is sourced from PubChem (CID 106427776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).