7-hydroxy-6-methoxy-3H-1-benzothiophen-2-one

C9H8O3S — CID 56694001

IUPAC7-hydroxy-6-methoxy-3H-1-benzothiophen-2-one
SMILESCOc1ccc2c(c1O)SC(=O)C2
InChIInChI=1S/C9H8O3S/c1-12-6-3-2-5-4-7(10)13-9(5)8(6)11/h2-3,11H,4H2,1H3
InChIKeyAWKOKZSIROKNRF-UHFFFAOYSA-N
MW196.23 g/mol
LogP1.58
Rot. Bonds1

About 7-hydroxy-6-methoxy-3H-1-benzothiophen-2-one

7-hydroxy-6-methoxy-3H-1-benzothiophen-2-one (PubChem CID 56694001) has the molecular formula C9H8O3S and a molecular weight of 196.23 g/mol. Its IUPAC name is 7-hydroxy-6-methoxy-3H-1-benzothiophen-2-one.

Molecular Properties

Compound Name7-hydroxy-6-methoxy-3H-1-benzothiophen-2-one
PubChem CID56694001
Molecular FormulaC9H8O3S
Molecular Weight196.23 g/mol
Exact Mass196.02
IUPAC Name7-hydroxy-6-methoxy-3H-1-benzothiophen-2-one
SMILESCOc1ccc2c(c1O)SC(=O)C2
InChIInChI=1S/C9H8O3S/c1-12-6-3-2-5-4-7(10)13-9(5)8(6)11/h2-3,11H,4H2,1H3
InChIKeyAWKOKZSIROKNRF-UHFFFAOYSA-N
XLogP1.58
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.23
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-6-methoxy-3H-1-benzothiophen-2-one?
The IUPAC name of 7-hydroxy-6-methoxy-3H-1-benzothiophen-2-one (CID 56694001) is 7-hydroxy-6-methoxy-3H-1-benzothiophen-2-one.
What is the SMILES notation for 7-hydroxy-6-methoxy-3H-1-benzothiophen-2-one?
The canonical SMILES for 7-hydroxy-6-methoxy-3H-1-benzothiophen-2-one is COc1ccc2c(c1O)SC(=O)C2.
What is the InChIKey of 7-hydroxy-6-methoxy-3H-1-benzothiophen-2-one?
The InChIKey is AWKOKZSIROKNRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O3S/c1-12-6-3-2-5-4-7(10)13-9(5)8(6)11/h2-3,11H,4H2,1H3.
What are the key properties of 7-hydroxy-6-methoxy-3H-1-benzothiophen-2-one?
7-hydroxy-6-methoxy-3H-1-benzothiophen-2-one has a molecular weight of 196.23 g/mol, XLogP of 1.58, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-6-methoxy-3H-1-benzothiophen-2-one is sourced from PubChem (CID 56694001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).