3,5-dihydro-2H-1,4-dithiepine

C5H8S2 — CID 529760

IUPAC3,5-dihydro-2H-1,4-dithiepine
SMILESC1=CSCCSC1
InChIInChI=1S/C5H8S2/c1-2-6-4-5-7-3-1/h1-2H,3-5H2
InChIKeyCXJKJDHACQPAJN-UHFFFAOYSA-N
MW132.25 g/mol
LogP1.98
Rot. Bonds

About 3,5-dihydro-2H-1,4-dithiepine

3,5-dihydro-2H-1,4-dithiepine (PubChem CID 529760) has the molecular formula C5H8S2 and a molecular weight of 132.25 g/mol. Its IUPAC name is 3,5-dihydro-2H-1,4-dithiepine.

Molecular Properties

Compound Name3,5-dihydro-2H-1,4-dithiepine
PubChem CID529760
Molecular FormulaC5H8S2
Molecular Weight132.25 g/mol
Exact Mass132.01
IUPAC Name3,5-dihydro-2H-1,4-dithiepine
SMILESC1=CSCCSC1
InChIInChI=1S/C5H8S2/c1-2-6-4-5-7-3-1/h1-2H,3-5H2
InChIKeyCXJKJDHACQPAJN-UHFFFAOYSA-N
XLogP1.98
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 ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,5-dihydro-2H-1,4-dithiepine?
The IUPAC name of 3,5-dihydro-2H-1,4-dithiepine (CID 529760) is 3,5-dihydro-2H-1,4-dithiepine.
What is the SMILES notation for 3,5-dihydro-2H-1,4-dithiepine?
The canonical SMILES for 3,5-dihydro-2H-1,4-dithiepine is C1=CSCCSC1.
What is the InChIKey of 3,5-dihydro-2H-1,4-dithiepine?
The InChIKey is CXJKJDHACQPAJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8S2/c1-2-6-4-5-7-3-1/h1-2H,3-5H2.
What are the key properties of 3,5-dihydro-2H-1,4-dithiepine?
3,5-dihydro-2H-1,4-dithiepine has a molecular weight of 132.25 g/mol, XLogP of 1.98, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dihydro-2H-1,4-dithiepine is sourced from PubChem (CID 529760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).