4,7-dihydrotrithiepine

C4H6S3 — CID 6428794

IUPAC4,7-dihydrotrithiepine
SMILESC1=CCSSSC1
InChIInChI=1S/C4H6S3/c1-2-4-6-7-5-3-1/h1-2H,3-4H2
InChIKeyMXSCIZUZMRVGGL-UHFFFAOYSA-N
MW150.29 g/mol
LogP2.59
Rot. Bonds

About 4,7-dihydrotrithiepine

4,7-dihydrotrithiepine (PubChem CID 6428794) has the molecular formula C4H6S3 and a molecular weight of 150.29 g/mol. Its IUPAC name is 4,7-dihydrotrithiepine.

Molecular Properties

Compound Name4,7-dihydrotrithiepine
PubChem CID6428794
Molecular FormulaC4H6S3
Molecular Weight150.29 g/mol
Exact Mass149.96
IUPAC Name4,7-dihydrotrithiepine
SMILESC1=CCSSSC1
InChIInChI=1S/C4H6S3/c1-2-4-6-7-5-3-1/h1-2H,3-4H2
InChIKeyMXSCIZUZMRVGGL-UHFFFAOYSA-N
XLogP2.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.29
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Diallyl Disulfide
CID 16590
Diallyl Trisulfide
CID 16315
(e)-But-2-ene-1,4-dithiol
CID 12562715
Allyl hydrogen disulfide
CID 6429007
4-Dithiane
CID 5235087
5H-1,4-Dithiepin
CID 12218458
(z)-But-2-ene-1,4-dithiol
CID 12562716
E-2-Butenyl-methyl-disulfid
CID 15920113
1,2,3,4-Tetrathia-5-selenepin
CID 25055963
But-2-ene-1,4-dithiol
CID 53821241
Dithiepine
CID 54546809
Methylcrotyldisulfide
CID 57199652

Frequently Asked Questions

What is the IUPAC name of 4,7-dihydrotrithiepine?
The IUPAC name of 4,7-dihydrotrithiepine (CID 6428794) is 4,7-dihydrotrithiepine.
What is the SMILES notation for 4,7-dihydrotrithiepine?
The canonical SMILES for 4,7-dihydrotrithiepine is C1=CCSSSC1.
What is the InChIKey of 4,7-dihydrotrithiepine?
The InChIKey is MXSCIZUZMRVGGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6S3/c1-2-4-6-7-5-3-1/h1-2H,3-4H2.
What are the key properties of 4,7-dihydrotrithiepine?
4,7-dihydrotrithiepine has a molecular weight of 150.29 g/mol, XLogP of 2.59, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dihydrotrithiepine is sourced from PubChem (CID 6428794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).