2-ethynylsulfanylethanamine

C4H7NS — CID 118363855

IUPAC2-ethynylsulfanylethanamine
SMILESC#CSCCN
InChIInChI=1S/C4H7NS/c1-2-6-4-3-5/h1H,3-5H2
InChIKeyAOYVYANUPAZQOJ-UHFFFAOYSA-N
MW101.17 g/mol
LogP0.27
Rot. Bonds2

About 2-ethynylsulfanylethanamine

2-ethynylsulfanylethanamine (PubChem CID 118363855) has the molecular formula C4H7NS and a molecular weight of 101.17 g/mol. Its IUPAC name is 2-ethynylsulfanylethanamine.

Molecular Properties

Compound Name2-ethynylsulfanylethanamine
PubChem CID118363855
Molecular FormulaC4H7NS
Molecular Weight101.17 g/mol
Exact Mass101.03
IUPAC Name2-ethynylsulfanylethanamine
SMILESC#CSCCN
InChIInChI=1S/C4H7NS/c1-2-6-4-3-5/h1H,3-5H2
InChIKeyAOYVYANUPAZQOJ-UHFFFAOYSA-N
XLogP0.27
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500101.17
LogP ≤ 50.27
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-ethynylsulfanylethanamine 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-ethynylsulfanylethanamine?
The IUPAC name of 2-ethynylsulfanylethanamine (CID 118363855) is 2-ethynylsulfanylethanamine.
What is the SMILES notation for 2-ethynylsulfanylethanamine?
The canonical SMILES for 2-ethynylsulfanylethanamine is C#CSCCN.
What is the InChIKey of 2-ethynylsulfanylethanamine?
The InChIKey is AOYVYANUPAZQOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7NS/c1-2-6-4-3-5/h1H,3-5H2.
What are the key properties of 2-ethynylsulfanylethanamine?
2-ethynylsulfanylethanamine has a molecular weight of 101.17 g/mol, XLogP of 0.27, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethynylsulfanylethanamine is sourced from PubChem (CID 118363855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).