3H-dithiepine

C5H6S2 — CID 54546809

IUPAC3H-dithiepine
SMILESC1=CCSSC=C1
InChIInChI=1S/C5H6S2/c1-2-4-6-7-5-3-1/h1-4H,5H2
InChIKeyZHCFEJYBPAVHJC-UHFFFAOYSA-N
MW130.24 g/mol
LogP2.45
Rot. Bonds

About 3H-dithiepine

3H-dithiepine (PubChem CID 54546809) has the molecular formula C5H6S2 and a molecular weight of 130.24 g/mol. Its IUPAC name is 3H-dithiepine.

Molecular Properties

Compound Name3H-dithiepine
PubChem CID54546809
Molecular FormulaC5H6S2
Molecular Weight130.24 g/mol
Exact Mass129.99
IUPAC Name3H-dithiepine
SMILESC1=CCSSC=C1
InChIInChI=1S/C5H6S2/c1-2-4-6-7-5-3-1/h1-4H,5H2
InChIKeyZHCFEJYBPAVHJC-UHFFFAOYSA-N
XLogP2.45
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.24
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Thiepine
CID 12444286
1,2,3-Trithia-5-cycloheptene
CID 6428794
Vinyldithiin
CID 10219489
Trithiepin
CID 129684541
Dithionine
CID 129691229
Dithiastannecin
CID 129651521
Tetrathionine
CID 129711781
Dithiastibepine
CID 129811129
3-Deuterodithiepin
CID 129815367
(2Z)-2-(dithiol-3-ylidene)ethanethial
CID 135051551
(2Z)-penta-2,4-dienethial
CID 12798941
3-Methyldithiine
CID 23366238

Frequently Asked Questions

What is the IUPAC name of 3H-dithiepine?
The IUPAC name of 3H-dithiepine (CID 54546809) is 3H-dithiepine.
What is the SMILES notation for 3H-dithiepine?
The canonical SMILES for 3H-dithiepine is C1=CCSSC=C1.
What is the InChIKey of 3H-dithiepine?
The InChIKey is ZHCFEJYBPAVHJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6S2/c1-2-4-6-7-5-3-1/h1-4H,5H2.
What are the key properties of 3H-dithiepine?
3H-dithiepine has a molecular weight of 130.24 g/mol, XLogP of 2.45, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3H-dithiepine is sourced from PubChem (CID 54546809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).