2-but-3-en-2-ylsulfanylethanamine

C6H13NS — CID 58684069

IUPAC2-but-3-en-2-ylsulfanylethanamine
SMILESC=CC(C)SCCN
InChIInChI=1S/C6H13NS/c1-3-6(2)8-5-4-7/h3,6H,1,4-5,7H2,2H3
InChIKeyVBHHMOKOSUITQG-UHFFFAOYSA-N
MW131.24 g/mol
LogP1.25
Rot. Bonds4

About 2-but-3-en-2-ylsulfanylethanamine

2-but-3-en-2-ylsulfanylethanamine (PubChem CID 58684069) has the molecular formula C6H13NS and a molecular weight of 131.24 g/mol. Its IUPAC name is 2-but-3-en-2-ylsulfanylethanamine.

Molecular Properties

Compound Name2-but-3-en-2-ylsulfanylethanamine
PubChem CID58684069
Molecular FormulaC6H13NS
Molecular Weight131.24 g/mol
Exact Mass131.08
IUPAC Name2-but-3-en-2-ylsulfanylethanamine
SMILESC=CC(C)SCCN
InChIInChI=1S/C6H13NS/c1-3-6(2)8-5-4-7/h3,6H,1,4-5,7H2,2H3
InChIKeyVBHHMOKOSUITQG-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': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-but-3-en-2-ylsulfanylethanamine 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-3-en-2-ylsulfanylethanamine?
The IUPAC name of 2-but-3-en-2-ylsulfanylethanamine (CID 58684069) is 2-but-3-en-2-ylsulfanylethanamine.
What is the SMILES notation for 2-but-3-en-2-ylsulfanylethanamine?
The canonical SMILES for 2-but-3-en-2-ylsulfanylethanamine is C=CC(C)SCCN.
What is the InChIKey of 2-but-3-en-2-ylsulfanylethanamine?
The InChIKey is VBHHMOKOSUITQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NS/c1-3-6(2)8-5-4-7/h3,6H,1,4-5,7H2,2H3.
What are the key properties of 2-but-3-en-2-ylsulfanylethanamine?
2-but-3-en-2-ylsulfanylethanamine 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-3-en-2-ylsulfanylethanamine is sourced from PubChem (CID 58684069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).