oxepane-2,7-dithione

C6H8OS2 — CID 87336392

IUPACoxepane-2,7-dithione
SMILESS=C1CCCCC(=S)O1
InChIInChI=1S/C6H8OS2/c8-5-3-1-2-4-6(9)7-5/h1-4H2
InChIKeyFXIHUAHTTAWXTL-UHFFFAOYSA-N
MW160.26 g/mol
LogP2.23
Rot. Bonds

About oxepane-2,7-dithione

oxepane-2,7-dithione (PubChem CID 87336392) has the molecular formula C6H8OS2 and a molecular weight of 160.26 g/mol. Its IUPAC name is oxepane-2,7-dithione.

Molecular Properties

Compound Nameoxepane-2,7-dithione
PubChem CID87336392
Molecular FormulaC6H8OS2
Molecular Weight160.26 g/mol
Exact Mass160.00
IUPAC Nameoxepane-2,7-dithione
SMILESS=C1CCCCC(=S)O1
InChIInChI=1S/C6H8OS2/c8-5-3-1-2-4-6(9)7-5/h1-4H2
InChIKeyFXIHUAHTTAWXTL-UHFFFAOYSA-N
XLogP2.23
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.26
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of oxepane-2,7-dithione?
The IUPAC name of oxepane-2,7-dithione (CID 87336392) is oxepane-2,7-dithione.
What is the SMILES notation for oxepane-2,7-dithione?
The canonical SMILES for oxepane-2,7-dithione is S=C1CCCCC(=S)O1.
What is the InChIKey of oxepane-2,7-dithione?
The InChIKey is FXIHUAHTTAWXTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8OS2/c8-5-3-1-2-4-6(9)7-5/h1-4H2.
What are the key properties of oxepane-2,7-dithione?
oxepane-2,7-dithione has a molecular weight of 160.26 g/mol, XLogP of 2.23, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for oxepane-2,7-dithione is sourced from PubChem (CID 87336392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).