3,4-dihydrodithiine

C4H6S2 — CID 525332

IUPAC3,4-dihydrodithiine
SMILESC1=CSSCC1
InChIInChI=1S/C4H6S2/c1-2-4-6-5-3-1/h1,3H,2,4H2
InChIKeyKRXAVBPUAIKSFF-UHFFFAOYSA-N
MW118.23 g/mol
LogP2.29
Rot. Bonds

About 3,4-dihydrodithiine

3,4-dihydrodithiine (PubChem CID 525332) has the molecular formula C4H6S2 and a molecular weight of 118.23 g/mol. Its IUPAC name is 3,4-dihydrodithiine.

Molecular Properties

Compound Name3,4-dihydrodithiine
PubChem CID525332
Molecular FormulaC4H6S2
Molecular Weight118.23 g/mol
Exact Mass117.99
IUPAC Name3,4-dihydrodithiine
SMILESC1=CSSCC1
InChIInChI=1S/C4H6S2/c1-2-4-6-5-3-1/h1,3H,2,4H2
InChIKeyKRXAVBPUAIKSFF-UHFFFAOYSA-N
XLogP2.29
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500118.23
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3,4-dihydrodithiine 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 3,4-dihydrodithiine?
The IUPAC name of 3,4-dihydrodithiine (CID 525332) is 3,4-dihydrodithiine.
What is the SMILES notation for 3,4-dihydrodithiine?
The canonical SMILES for 3,4-dihydrodithiine is C1=CSSCC1.
What is the InChIKey of 3,4-dihydrodithiine?
The InChIKey is KRXAVBPUAIKSFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6S2/c1-2-4-6-5-3-1/h1,3H,2,4H2.
What are the key properties of 3,4-dihydrodithiine?
3,4-dihydrodithiine has a molecular weight of 118.23 g/mol, XLogP of 2.29, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydrodithiine is sourced from PubChem (CID 525332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).