1,1-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]dithiol-3-one

C6H8O3S2 — CID 59961278

IUPAC1,1-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]dithiol-3-one
SMILESO=C1SS(=O)(=O)C2CCCC12
InChIInChI=1S/C6H8O3S2/c7-6-4-2-1-3-5(4)11(8,9)10-6/h4-5H,1-3H2
InChIKeyPKJVYSFFRFQDGS-UHFFFAOYSA-N
MW192.26 g/mol
LogP0.76
Rot. Bonds

About 1,1-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]dithiol-3-one

1,1-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]dithiol-3-one (PubChem CID 59961278) has the molecular formula C6H8O3S2 and a molecular weight of 192.26 g/mol. Its IUPAC name is 1,1-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]dithiol-3-one.

Molecular Properties

Compound Name1,1-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]dithiol-3-one
PubChem CID59961278
Molecular FormulaC6H8O3S2
Molecular Weight192.26 g/mol
Exact Mass191.99
IUPAC Name1,1-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]dithiol-3-one
SMILESO=C1SS(=O)(=O)C2CCCC12
InChIInChI=1S/C6H8O3S2/c7-6-4-2-1-3-5(4)11(8,9)10-6/h4-5H,1-3H2
InChIKeyPKJVYSFFRFQDGS-UHFFFAOYSA-N
XLogP0.76
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tricyclo[5.3.1.12,6]dodecane-11,12-dione
CID 605937
(7aS)-1,1-dioxo-3a,4,5,6,7,7a-hexahydro-1,2-benzothiazol-3-one
CID 166863529
6,6-dioxo-6lambda6,7-dithiabicyclo[3.2.1]octan-8-ol
CID 15716250
2,3,3a,4a,5,6,7,8,8a,8b-decahydro-1H-cyclopenta[a]inden-4-one
CID 154595410
2-fluoro-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-one
CID 171951010
6-azabicyclo[3.2.0]heptan-7-one
CID 549320
(1S,5S)-bicyclo[3.2.0]heptan-6-one;(1R,5R)-bicyclo[3.2.0]heptan-6-one
CID 161069334
trans-(2S,6S)-2,6-dicyclohexylcyclohexan-1-one
CID 36691423
(7aR)-1,2,3,3a,4,5,6,7a-octahydrocyclopenta[a]pentalen-7-one
CID 70232896
1,2,3,4,4a,6a,7,8,9,10,10a,12a-dodecahydrotetracene-5,6,11,12-tetrone
CID 57353248
(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydronaphthalene-1,4-dione
CID 13235573
(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydronaphthalene-1,4-dione
CID 13235574

Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]dithiol-3-one?
The IUPAC name of 1,1-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]dithiol-3-one (CID 59961278) is 1,1-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]dithiol-3-one.
What is the SMILES notation for 1,1-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]dithiol-3-one?
The canonical SMILES for 1,1-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]dithiol-3-one is O=C1SS(=O)(=O)C2CCCC12.
What is the InChIKey of 1,1-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]dithiol-3-one?
The InChIKey is PKJVYSFFRFQDGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O3S2/c7-6-4-2-1-3-5(4)11(8,9)10-6/h4-5H,1-3H2.
What are the key properties of 1,1-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]dithiol-3-one?
1,1-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]dithiol-3-one has a molecular weight of 192.26 g/mol, XLogP of 0.76, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]dithiol-3-one is sourced from PubChem (CID 59961278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).