3-aminopropane-1,2-dithiol

C3H9NS2 — CID 54490245

IUPAC3-aminopropane-1,2-dithiol
SMILESNCC(S)CS
InChIInChI=1S/C3H9NS2/c4-1-3(6)2-5/h3,5-6H,1-2,4H2
InChIKeyXVEUMDGQLIUQAE-UHFFFAOYSA-N
MW123.25 g/mol
LogP0.17
Rot. Bonds2

About 3-aminopropane-1,2-dithiol

3-aminopropane-1,2-dithiol (PubChem CID 54490245) has the molecular formula C3H9NS2 and a molecular weight of 123.25 g/mol. Its IUPAC name is 3-aminopropane-1,2-dithiol.

Molecular Properties

Compound Name3-aminopropane-1,2-dithiol
PubChem CID54490245
Molecular FormulaC3H9NS2
Molecular Weight123.25 g/mol
Exact Mass123.02
IUPAC Name3-aminopropane-1,2-dithiol
SMILESNCC(S)CS
InChIInChI=1S/C3H9NS2/c4-1-3(6)2-5/h3,5-6H,1-2,4H2
InChIKeyXVEUMDGQLIUQAE-UHFFFAOYSA-N
XLogP0.17
TPSA26.02 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.25
LogP ≤ 50.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-aminopropane-1,2-dithiol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-aminopentane-1,2-dithiol
CID 166165559
3-amino-2-(aminomethyl)propane-1-thiol
CID 11535553
3-[2,3-bis(sulfanyl)propoxy]propane-1,2-dithiol
CID 20502926
(2R)-3-amino-2-methylpropane-1-thiol
CID 92974818
1,4-diamino-4-methylpentane-2-thiol
CID 174430378
pentane-1,2,5-trithiol
CID 87093666
1-aminotetradecane-2-thiol
CID 151563194
3-(sulfanylmethylsulfanyl)propane-1,2-dithiol
CID 23503994
3-[2,3-bis(sulfanyl)propylsulfonyl]propane-1,2-dithiol
CID 158611465
butane-1,2,3,4-tetrathiol
CID 18541669
2,5-diamino-4-sulfanylpentanoic acid
CID 143260048
2-(aminomethyl)butane-1-thiol;hydrochloride
CID 155665114

Frequently Asked Questions

What is the IUPAC name of 3-aminopropane-1,2-dithiol?
The IUPAC name of 3-aminopropane-1,2-dithiol (CID 54490245) is 3-aminopropane-1,2-dithiol.
What is the SMILES notation for 3-aminopropane-1,2-dithiol?
The canonical SMILES for 3-aminopropane-1,2-dithiol is NCC(S)CS.
What is the InChIKey of 3-aminopropane-1,2-dithiol?
The InChIKey is XVEUMDGQLIUQAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H9NS2/c4-1-3(6)2-5/h3,5-6H,1-2,4H2.
What are the key properties of 3-aminopropane-1,2-dithiol?
3-aminopropane-1,2-dithiol has a molecular weight of 123.25 g/mol, XLogP of 0.17, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminopropane-1,2-dithiol is sourced from PubChem (CID 54490245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).