5,5,6-trimethoxy-1-benzothiophen-4-one

C11H12O4S — CID 135030936

IUPAC5,5,6-trimethoxy-1-benzothiophen-4-one
SMILESCOC1=Cc2sccc2C(=O)C1(OC)OC
InChIInChI=1S/C11H12O4S/c1-13-9-6-8-7(4-5-16-8)10(12)11(9,14-2)15-3/h4-6H,1-3H3
InChIKeyLUWCSPBILKILIN-UHFFFAOYSA-N
MW240.28 g/mol
LogP1.92
Rot. Bonds3

About 5,5,6-trimethoxy-1-benzothiophen-4-one

5,5,6-trimethoxy-1-benzothiophen-4-one (PubChem CID 135030936) has the molecular formula C11H12O4S and a molecular weight of 240.28 g/mol. Its IUPAC name is 5,5,6-trimethoxy-1-benzothiophen-4-one.

Molecular Properties

Compound Name5,5,6-trimethoxy-1-benzothiophen-4-one
PubChem CID135030936
Molecular FormulaC11H12O4S
Molecular Weight240.28 g/mol
Exact Mass240.05
IUPAC Name5,5,6-trimethoxy-1-benzothiophen-4-one
SMILESCOC1=Cc2sccc2C(=O)C1(OC)OC
InChIInChI=1S/C11H12O4S/c1-13-9-6-8-7(4-5-16-8)10(12)11(9,14-2)15-3/h4-6H,1-3H3
InChIKeyLUWCSPBILKILIN-UHFFFAOYSA-N
XLogP1.92
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.28
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,5,6-trimethoxy-1-benzothiophen-4-one?
The IUPAC name of 5,5,6-trimethoxy-1-benzothiophen-4-one (CID 135030936) is 5,5,6-trimethoxy-1-benzothiophen-4-one.
What is the SMILES notation for 5,5,6-trimethoxy-1-benzothiophen-4-one?
The canonical SMILES for 5,5,6-trimethoxy-1-benzothiophen-4-one is COC1=Cc2sccc2C(=O)C1(OC)OC.
What is the InChIKey of 5,5,6-trimethoxy-1-benzothiophen-4-one?
The InChIKey is LUWCSPBILKILIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O4S/c1-13-9-6-8-7(4-5-16-8)10(12)11(9,14-2)15-3/h4-6H,1-3H3.
What are the key properties of 5,5,6-trimethoxy-1-benzothiophen-4-one?
5,5,6-trimethoxy-1-benzothiophen-4-one has a molecular weight of 240.28 g/mol, XLogP of 1.92, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,6-trimethoxy-1-benzothiophen-4-one is sourced from PubChem (CID 135030936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).