2-aminoethanethiol;3H-dithiole

C5H11NS3 — CID 130431563

IUPAC2-aminoethanethiol;3H-dithiole
SMILESC1=CSSC1.NCCS
InChIInChI=1S/C3H4S2.C2H7NS/c1-2-4-5-3-1;3-1-2-4/h1-2H,3H2;4H,1-3H2
InChIKeyQWGLFMMEIQVSJW-UHFFFAOYSA-N
MW181.35 g/mol
LogP1.77
Rot. Bonds1

About 2-aminoethanethiol;3H-dithiole

2-aminoethanethiol;3H-dithiole (PubChem CID 130431563) has the molecular formula C5H11NS3 and a molecular weight of 181.35 g/mol. Its IUPAC name is 2-aminoethanethiol;3H-dithiole.

Molecular Properties

Compound Name2-aminoethanethiol;3H-dithiole
PubChem CID130431563
Molecular FormulaC5H11NS3
Molecular Weight181.35 g/mol
Exact Mass181.01
IUPAC Name2-aminoethanethiol;3H-dithiole
SMILESC1=CSSC1.NCCS
InChIInChI=1S/C3H4S2.C2H7NS/c1-2-4-5-3-1;3-1-2-4/h1-2H,3H2;4H,1-3H2
InChIKeyQWGLFMMEIQVSJW-UHFFFAOYSA-N
XLogP1.77
TPSA26.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.35
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-aminoethanethiol;3H-dithiole 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-aminoethanethiol;3H-dithiole?
The IUPAC name of 2-aminoethanethiol;3H-dithiole (CID 130431563) is 2-aminoethanethiol;3H-dithiole.
What is the SMILES notation for 2-aminoethanethiol;3H-dithiole?
The canonical SMILES for 2-aminoethanethiol;3H-dithiole is C1=CSSC1.NCCS.
What is the InChIKey of 2-aminoethanethiol;3H-dithiole?
The InChIKey is QWGLFMMEIQVSJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4S2.C2H7NS/c1-2-4-5-3-1;3-1-2-4/h1-2H,3H2;4H,1-3H2.
What are the key properties of 2-aminoethanethiol;3H-dithiole?
2-aminoethanethiol;3H-dithiole has a molecular weight of 181.35 g/mol, XLogP of 1.77, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethanethiol;3H-dithiole is sourced from PubChem (CID 130431563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).