4,5-dihydro-3H-dithiepine

C5H8S2 — CID 18758512

IUPAC4,5-dihydro-3H-dithiepine
SMILESC1=CSSCCC1
InChIInChI=1S/C5H8S2/c1-2-4-6-7-5-3-1/h2,4H,1,3,5H2
InChIKeyPAIQDRVODYYFAX-UHFFFAOYSA-N
MW132.25 g/mol
LogP2.68
Rot. Bonds

About 4,5-dihydro-3H-dithiepine

4,5-dihydro-3H-dithiepine (PubChem CID 18758512) has the molecular formula C5H8S2 and a molecular weight of 132.25 g/mol. Its IUPAC name is 4,5-dihydro-3H-dithiepine.

Molecular Properties

Compound Name4,5-dihydro-3H-dithiepine
PubChem CID18758512
Molecular FormulaC5H8S2
Molecular Weight132.25 g/mol
Exact Mass132.01
IUPAC Name4,5-dihydro-3H-dithiepine
SMILESC1=CSSCCC1
InChIInChI=1S/C5H8S2/c1-2-4-6-7-5-3-1/h2,4H,1,3,5H2
InChIKeyPAIQDRVODYYFAX-UHFFFAOYSA-N
XLogP2.68
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.25
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4,5-dihydro-3H-dithiepine 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 4,5-dihydro-3H-dithiepine?
The IUPAC name of 4,5-dihydro-3H-dithiepine (CID 18758512) is 4,5-dihydro-3H-dithiepine.
What is the SMILES notation for 4,5-dihydro-3H-dithiepine?
The canonical SMILES for 4,5-dihydro-3H-dithiepine is C1=CSSCCC1.
What is the InChIKey of 4,5-dihydro-3H-dithiepine?
The InChIKey is PAIQDRVODYYFAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8S2/c1-2-4-6-7-5-3-1/h2,4H,1,3,5H2.
What are the key properties of 4,5-dihydro-3H-dithiepine?
4,5-dihydro-3H-dithiepine has a molecular weight of 132.25 g/mol, XLogP of 2.68, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihydro-3H-dithiepine is sourced from PubChem (CID 18758512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).