2-but-1-en-3-ynylsulfanylethanamine

C6H9NS — CID 74033310

IUPAC2-but-1-en-3-ynylsulfanylethanamine
SMILESC#CC=CSCCN
InChIInChI=1S/C6H9NS/c1-2-3-5-8-6-4-7/h1,3,5H,4,6-7H2
InChIKeyVTYRJNZPRRILGN-UHFFFAOYSA-N
MW127.21 g/mol
LogP0.83
Rot. Bonds3

About 2-but-1-en-3-ynylsulfanylethanamine

2-but-1-en-3-ynylsulfanylethanamine (PubChem CID 74033310) has the molecular formula C6H9NS and a molecular weight of 127.21 g/mol. Its IUPAC name is 2-but-1-en-3-ynylsulfanylethanamine.

Molecular Properties

Compound Name2-but-1-en-3-ynylsulfanylethanamine
PubChem CID74033310
Molecular FormulaC6H9NS
Molecular Weight127.21 g/mol
Exact Mass127.05
IUPAC Name2-but-1-en-3-ynylsulfanylethanamine
SMILESC#CC=CSCCN
InChIInChI=1S/C6H9NS/c1-2-3-5-8-6-4-7/h1,3,5H,4,6-7H2
InChIKeyVTYRJNZPRRILGN-UHFFFAOYSA-N
XLogP0.83
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.21
LogP ≤ 50.83
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'}

Analyze 2-but-1-en-3-ynylsulfanylethanamine 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-1-en-3-ynylsulfanylethanamine?
The IUPAC name of 2-but-1-en-3-ynylsulfanylethanamine (CID 74033310) is 2-but-1-en-3-ynylsulfanylethanamine.
What is the SMILES notation for 2-but-1-en-3-ynylsulfanylethanamine?
The canonical SMILES for 2-but-1-en-3-ynylsulfanylethanamine is C#CC=CSCCN.
What is the InChIKey of 2-but-1-en-3-ynylsulfanylethanamine?
The InChIKey is VTYRJNZPRRILGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NS/c1-2-3-5-8-6-4-7/h1,3,5H,4,6-7H2.
What are the key properties of 2-but-1-en-3-ynylsulfanylethanamine?
2-but-1-en-3-ynylsulfanylethanamine has a molecular weight of 127.21 g/mol, XLogP of 0.83, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-1-en-3-ynylsulfanylethanamine is sourced from PubChem (CID 74033310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).