6-methoxy-1-benzothiophene-2,3-dione

C9H6O3S — CID 3440848

IUPAC6-methoxy-1-benzothiophene-2,3-dione
SMILESCOc1ccc2c(c1)SC(=O)C2=O
InChIInChI=1S/C9H6O3S/c1-12-5-2-3-6-7(4-5)13-9(11)8(6)10/h2-4H,1H3
InChIKeyZOHKZLZEKUEPIR-UHFFFAOYSA-N
MW194.21 g/mol
LogP1.51
Rot. Bonds1

About 6-methoxy-1-benzothiophene-2,3-dione

6-methoxy-1-benzothiophene-2,3-dione (PubChem CID 3440848) has the molecular formula C9H6O3S and a molecular weight of 194.21 g/mol. Its IUPAC name is 6-methoxy-1-benzothiophene-2,3-dione.

Molecular Properties

Compound Name6-methoxy-1-benzothiophene-2,3-dione
PubChem CID3440848
Molecular FormulaC9H6O3S
Molecular Weight194.21 g/mol
Exact Mass194.00
IUPAC Name6-methoxy-1-benzothiophene-2,3-dione
SMILESCOc1ccc2c(c1)SC(=O)C2=O
InChIInChI=1S/C9H6O3S/c1-12-5-2-3-6-7(4-5)13-9(11)8(6)10/h2-4H,1H3
InChIKeyZOHKZLZEKUEPIR-UHFFFAOYSA-N
XLogP1.51
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.21
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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6-methoxy-2,3-dimethylinden-1-one
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7-methoxy-9,10-dihydrophenanthrene-1,4-dione
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7-methoxy-3,4,9,10-tetrahydro-2H-phenanthren-1-one
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3-chloro-2,9-dimethoxy-4H-benzo[b][1]benzothiepin-6-one
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2-bromo-6-methoxyanthracene-9,10-dione
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5-methoxy-2-[4-[4-(5-methoxy-1,3-dioxoinden-2-ylidene)cyclohexa-2,5-dien-1-ylidene]cyclohexa-2,5-dien-1-ylidene]indene-1,3-dione
CID 171734451

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-1-benzothiophene-2,3-dione?
The IUPAC name of 6-methoxy-1-benzothiophene-2,3-dione (CID 3440848) is 6-methoxy-1-benzothiophene-2,3-dione.
What is the SMILES notation for 6-methoxy-1-benzothiophene-2,3-dione?
The canonical SMILES for 6-methoxy-1-benzothiophene-2,3-dione is COc1ccc2c(c1)SC(=O)C2=O.
What is the InChIKey of 6-methoxy-1-benzothiophene-2,3-dione?
The InChIKey is ZOHKZLZEKUEPIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6O3S/c1-12-5-2-3-6-7(4-5)13-9(11)8(6)10/h2-4H,1H3.
What are the key properties of 6-methoxy-1-benzothiophene-2,3-dione?
6-methoxy-1-benzothiophene-2,3-dione has a molecular weight of 194.21 g/mol, XLogP of 1.51, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-1-benzothiophene-2,3-dione is sourced from PubChem (CID 3440848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).