(4aR,8aS)-2,2-dioxo-1,3,4,4a,8a,9-hexahydrobenzo[f][2]benzothiole-5,8-dione

C12H12O4S — CID 10467377

IUPAC(4aR,8aS)-2,2-dioxo-1,3,4,4a,8a,9-hexahydrobenzo[f][2]benzothiole-5,8-dione
SMILESO=C1C=CC(=O)[C@@H]2CC3=C(C[C@H]12)CS(=O)(=O)C3
InChIInChI=1S/C12H12O4S/c13-11-1-2-12(14)10-4-8-6-17(15,16)5-7(8)3-9(10)11/h1-2,9-10H,3-6H2/t9-,10+
InChIKeyAMHVJXYZBBMLLV-AOOOYVTPSA-N
MW252.29 g/mol
LogP0.45
Rot. Bonds

About (4aR,8aS)-2,2-dioxo-1,3,4,4a,8a,9-hexahydrobenzo[f][2]benzothiole-5,8-dione

(4aR,8aS)-2,2-dioxo-1,3,4,4a,8a,9-hexahydrobenzo[f][2]benzothiole-5,8-dione (PubChem CID 10467377) has the molecular formula C12H12O4S and a molecular weight of 252.29 g/mol. Its IUPAC name is (4aR,8aS)-2,2-dioxo-1,3,4,4a,8a,9-hexahydrobenzo[f][2]benzothiole-5,8-dione.

Molecular Properties

Compound Name(4aR,8aS)-2,2-dioxo-1,3,4,4a,8a,9-hexahydrobenzo[f][2]benzothiole-5,8-dione
PubChem CID10467377
Molecular FormulaC12H12O4S
Molecular Weight252.29 g/mol
Exact Mass252.05
IUPAC Name(4aR,8aS)-2,2-dioxo-1,3,4,4a,8a,9-hexahydrobenzo[f][2]benzothiole-5,8-dione
SMILESO=C1C=CC(=O)[C@@H]2CC3=C(C[C@H]12)CS(=O)(=O)C3
InChIInChI=1S/C12H12O4S/c13-11-1-2-12(14)10-4-8-6-17(15,16)5-7(8)3-9(10)11/h1-2,9-10H,3-6H2/t9-,10+
InChIKeyAMHVJXYZBBMLLV-AOOOYVTPSA-N
XLogP0.45
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 50.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-2,2-dioxo-1,3,4,4a,8a,9-hexahydrobenzo[f][2]benzothiole-5,8-dione?
The IUPAC name of (4aR,8aS)-2,2-dioxo-1,3,4,4a,8a,9-hexahydrobenzo[f][2]benzothiole-5,8-dione (CID 10467377) is (4aR,8aS)-2,2-dioxo-1,3,4,4a,8a,9-hexahydrobenzo[f][2]benzothiole-5,8-dione.
What is the SMILES notation for (4aR,8aS)-2,2-dioxo-1,3,4,4a,8a,9-hexahydrobenzo[f][2]benzothiole-5,8-dione?
The canonical SMILES for (4aR,8aS)-2,2-dioxo-1,3,4,4a,8a,9-hexahydrobenzo[f][2]benzothiole-5,8-dione is O=C1C=CC(=O)[C@@H]2CC3=C(C[C@H]12)CS(=O)(=O)C3.
What is the InChIKey of (4aR,8aS)-2,2-dioxo-1,3,4,4a,8a,9-hexahydrobenzo[f][2]benzothiole-5,8-dione?
The InChIKey is AMHVJXYZBBMLLV-AOOOYVTPSA-N. The full InChI is InChI=1S/C12H12O4S/c13-11-1-2-12(14)10-4-8-6-17(15,16)5-7(8)3-9(10)11/h1-2,9-10H,3-6H2/t9-,10+.
What are the key properties of (4aR,8aS)-2,2-dioxo-1,3,4,4a,8a,9-hexahydrobenzo[f][2]benzothiole-5,8-dione?
(4aR,8aS)-2,2-dioxo-1,3,4,4a,8a,9-hexahydrobenzo[f][2]benzothiole-5,8-dione has a molecular weight of 252.29 g/mol, XLogP of 0.45, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-2,2-dioxo-1,3,4,4a,8a,9-hexahydrobenzo[f][2]benzothiole-5,8-dione is sourced from PubChem (CID 10467377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).