3,6-dihydrodithiine

C4H6S2 — CID 5235087

IUPAC3,6-dihydrodithiine
SMILESC1=CCSSC1
InChIInChI=1S/C4H6S2/c1-2-4-6-5-3-1/h1-2H,3-4H2
InChIKeyOIHIYRYYEMJNPB-UHFFFAOYSA-N
MW118.23 g/mol
LogP1.94
Rot. Bonds

About 3,6-dihydrodithiine

3,6-dihydrodithiine (PubChem CID 5235087) has the molecular formula C4H6S2 and a molecular weight of 118.23 g/mol. Its IUPAC name is 3,6-dihydrodithiine.

Molecular Properties

Compound Name3,6-dihydrodithiine
PubChem CID5235087
Molecular FormulaC4H6S2
Molecular Weight118.23 g/mol
Exact Mass117.99
IUPAC Name3,6-dihydrodithiine
SMILESC1=CCSSC1
InChIInChI=1S/C4H6S2/c1-2-4-6-5-3-1/h1-2H,3-4H2
InChIKeyOIHIYRYYEMJNPB-UHFFFAOYSA-N
XLogP1.94
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 ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,6-dihydrodithiine?
The IUPAC name of 3,6-dihydrodithiine (CID 5235087) is 3,6-dihydrodithiine.
What is the SMILES notation for 3,6-dihydrodithiine?
The canonical SMILES for 3,6-dihydrodithiine is C1=CCSSC1.
What is the InChIKey of 3,6-dihydrodithiine?
The InChIKey is OIHIYRYYEMJNPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6S2/c1-2-4-6-5-3-1/h1-2H,3-4H2.
What are the key properties of 3,6-dihydrodithiine?
3,6-dihydrodithiine has a molecular weight of 118.23 g/mol, XLogP of 1.94, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dihydrodithiine is sourced from PubChem (CID 5235087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).