4,5,6,7,8,9-hexahydro-3H-cycloocta[c]dithiole

C9H14S2 — CID 87476570

IUPAC4,5,6,7,8,9-hexahydro-3H-cycloocta[c]dithiole
SMILESC1CCCC2=C(CC1)CSS2
InChIInChI=1S/C9H14S2/c1-2-4-6-9-8(5-3-1)7-10-11-9/h1-7H2
InChIKeyAKXHZBPBXVJYDX-UHFFFAOYSA-N
MW186.34 g/mol
LogP3.99
Rot. Bonds

About 4,5,6,7,8,9-hexahydro-3H-cycloocta[c]dithiole

4,5,6,7,8,9-hexahydro-3H-cycloocta[c]dithiole (PubChem CID 87476570) has the molecular formula C9H14S2 and a molecular weight of 186.34 g/mol. Its IUPAC name is 4,5,6,7,8,9-hexahydro-3H-cycloocta[c]dithiole.

Molecular Properties

Compound Name4,5,6,7,8,9-hexahydro-3H-cycloocta[c]dithiole
PubChem CID87476570
Molecular FormulaC9H14S2
Molecular Weight186.34 g/mol
Exact Mass186.05
IUPAC Name4,5,6,7,8,9-hexahydro-3H-cycloocta[c]dithiole
SMILESC1CCCC2=C(CC1)CSS2
InChIInChI=1S/C9H14S2/c1-2-4-6-9-8(5-3-1)7-10-11-9/h1-7H2
InChIKeyAKXHZBPBXVJYDX-UHFFFAOYSA-N
XLogP3.99
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.34
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,5,6,7,8,9-hexahydro-3H-cycloocta[c]dithiole?
The IUPAC name of 4,5,6,7,8,9-hexahydro-3H-cycloocta[c]dithiole (CID 87476570) is 4,5,6,7,8,9-hexahydro-3H-cycloocta[c]dithiole.
What is the SMILES notation for 4,5,6,7,8,9-hexahydro-3H-cycloocta[c]dithiole?
The canonical SMILES for 4,5,6,7,8,9-hexahydro-3H-cycloocta[c]dithiole is C1CCCC2=C(CC1)CSS2.
What is the InChIKey of 4,5,6,7,8,9-hexahydro-3H-cycloocta[c]dithiole?
The InChIKey is AKXHZBPBXVJYDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14S2/c1-2-4-6-9-8(5-3-1)7-10-11-9/h1-7H2.
What are the key properties of 4,5,6,7,8,9-hexahydro-3H-cycloocta[c]dithiole?
4,5,6,7,8,9-hexahydro-3H-cycloocta[c]dithiole has a molecular weight of 186.34 g/mol, XLogP of 3.99, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6,7,8,9-hexahydro-3H-cycloocta[c]dithiole is sourced from PubChem (CID 87476570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).