2-but-2-enylsulfanylethanamine

C6H13NS — CID 54209603

IUPAC2-but-2-enylsulfanylethanamine
SMILESCC=CCSCCN
InChIInChI=1S/C6H13NS/c1-2-3-5-8-6-4-7/h2-3H,4-7H2,1H3
InChIKeyPUZSSAXSGMBHMB-UHFFFAOYSA-N
MW131.24 g/mol
LogP1.25
Rot. Bonds4

About 2-but-2-enylsulfanylethanamine

2-but-2-enylsulfanylethanamine (PubChem CID 54209603) has the molecular formula C6H13NS and a molecular weight of 131.24 g/mol. Its IUPAC name is 2-but-2-enylsulfanylethanamine.

Molecular Properties

Compound Name2-but-2-enylsulfanylethanamine
PubChem CID54209603
Molecular FormulaC6H13NS
Molecular Weight131.24 g/mol
Exact Mass131.08
IUPAC Name2-but-2-enylsulfanylethanamine
SMILESCC=CCSCCN
InChIInChI=1S/C6H13NS/c1-2-3-5-8-6-4-7/h2-3H,4-7H2,1H3
InChIKeyPUZSSAXSGMBHMB-UHFFFAOYSA-N
XLogP1.25
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.24
LogP ≤ 51.25
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'}

Analyze 2-but-2-enylsulfanylethanamine 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 2-but-2-enylsulfanylethanamine?
The IUPAC name of 2-but-2-enylsulfanylethanamine (CID 54209603) is 2-but-2-enylsulfanylethanamine.
What is the SMILES notation for 2-but-2-enylsulfanylethanamine?
The canonical SMILES for 2-but-2-enylsulfanylethanamine is CC=CCSCCN.
What is the InChIKey of 2-but-2-enylsulfanylethanamine?
The InChIKey is PUZSSAXSGMBHMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NS/c1-2-3-5-8-6-4-7/h2-3H,4-7H2,1H3.
What are the key properties of 2-but-2-enylsulfanylethanamine?
2-but-2-enylsulfanylethanamine has a molecular weight of 131.24 g/mol, XLogP of 1.25, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-2-enylsulfanylethanamine is sourced from PubChem (CID 54209603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).