9a-bromo-4,8-dimethyl-3,3-dioxo-2,5,5a,9b-tetrahydro-1H-benzo[e][1]benzothiole-6,9-dione

C14H15BrO4S — CID 4565115

IUPAC9a-bromo-4,8-dimethyl-3,3-dioxo-2,5,5a,9b-tetrahydro-1H-benzo[e][1]benzothiole-6,9-dione
SMILESCC1=CC(=O)C2CC(C)=C3C(CCS3(=O)=O)C2(Br)C1=O
InChIInChI=1S/C14H15BrO4S/c1-7-5-10-11(16)6-8(2)13(17)14(10,15)9-3-4-20(18,19)12(7)9/h6,9-10H,3-5H2,1-2H3
InChIKeyIWTWRGBVTFDYJN-UHFFFAOYSA-N
MW359.24 g/mol
LogP1.95
Rot. Bonds

About 9a-bromo-4,8-dimethyl-3,3-dioxo-2,5,5a,9b-tetrahydro-1H-benzo[e][1]benzothiole-6,9-dione

9a-bromo-4,8-dimethyl-3,3-dioxo-2,5,5a,9b-tetrahydro-1H-benzo[e][1]benzothiole-6,9-dione (PubChem CID 4565115) has the molecular formula C14H15BrO4S and a molecular weight of 359.24 g/mol. Its IUPAC name is 9a-bromo-4,8-dimethyl-3,3-dioxo-2,5,5a,9b-tetrahydro-1H-benzo[e][1]benzothiole-6,9-dione.

Molecular Properties

Compound Name9a-bromo-4,8-dimethyl-3,3-dioxo-2,5,5a,9b-tetrahydro-1H-benzo[e][1]benzothiole-6,9-dione
PubChem CID4565115
Molecular FormulaC14H15BrO4S
Molecular Weight359.24 g/mol
Exact Mass357.99
IUPAC Name9a-bromo-4,8-dimethyl-3,3-dioxo-2,5,5a,9b-tetrahydro-1H-benzo[e][1]benzothiole-6,9-dione
SMILESCC1=CC(=O)C2CC(C)=C3C(CCS3(=O)=O)C2(Br)C1=O
InChIInChI=1S/C14H15BrO4S/c1-7-5-10-11(16)6-8(2)13(17)14(10,15)9-3-4-20(18,19)12(7)9/h6,9-10H,3-5H2,1-2H3
InChIKeyIWTWRGBVTFDYJN-UHFFFAOYSA-N
XLogP1.95
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.24
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9a-bromo-4,8-dimethyl-3,3-dioxo-2,5,5a,9b-tetrahydro-1H-benzo[e][1]benzothiole-6,9-dione?
The IUPAC name of 9a-bromo-4,8-dimethyl-3,3-dioxo-2,5,5a,9b-tetrahydro-1H-benzo[e][1]benzothiole-6,9-dione (CID 4565115) is 9a-bromo-4,8-dimethyl-3,3-dioxo-2,5,5a,9b-tetrahydro-1H-benzo[e][1]benzothiole-6,9-dione.
What is the SMILES notation for 9a-bromo-4,8-dimethyl-3,3-dioxo-2,5,5a,9b-tetrahydro-1H-benzo[e][1]benzothiole-6,9-dione?
The canonical SMILES for 9a-bromo-4,8-dimethyl-3,3-dioxo-2,5,5a,9b-tetrahydro-1H-benzo[e][1]benzothiole-6,9-dione is CC1=CC(=O)C2CC(C)=C3C(CCS3(=O)=O)C2(Br)C1=O.
What is the InChIKey of 9a-bromo-4,8-dimethyl-3,3-dioxo-2,5,5a,9b-tetrahydro-1H-benzo[e][1]benzothiole-6,9-dione?
The InChIKey is IWTWRGBVTFDYJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrO4S/c1-7-5-10-11(16)6-8(2)13(17)14(10,15)9-3-4-20(18,19)12(7)9/h6,9-10H,3-5H2,1-2H3.
What are the key properties of 9a-bromo-4,8-dimethyl-3,3-dioxo-2,5,5a,9b-tetrahydro-1H-benzo[e][1]benzothiole-6,9-dione?
9a-bromo-4,8-dimethyl-3,3-dioxo-2,5,5a,9b-tetrahydro-1H-benzo[e][1]benzothiole-6,9-dione has a molecular weight of 359.24 g/mol, XLogP of 1.95, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9a-bromo-4,8-dimethyl-3,3-dioxo-2,5,5a,9b-tetrahydro-1H-benzo[e][1]benzothiole-6,9-dione is sourced from PubChem (CID 4565115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).