3-methoxy-2,3-dihydro-1-benzothiophene 1,1-dioxide

C9H10O3S — CID 55252630

IUPAC3-methoxy-2,3-dihydro-1-benzothiophene 1,1-dioxide
SMILESCOC1CS(=O)(=O)c2ccccc21
InChIInChI=1S/C9H10O3S/c1-12-8-6-13(10,11)9-5-3-2-4-7(8)9/h2-5,8H,6H2,1H3
InChIKeyXFENYBSMYITKIP-UHFFFAOYSA-N
MW198.24 g/mol
LogP1.16
Rot. Bonds1

About 3-methoxy-2,3-dihydro-1-benzothiophene 1,1-dioxide

3-methoxy-2,3-dihydro-1-benzothiophene 1,1-dioxide (PubChem CID 55252630) has the molecular formula C9H10O3S and a molecular weight of 198.24 g/mol. Its IUPAC name is 3-methoxy-2,3-dihydro-1-benzothiophene 1,1-dioxide.

Molecular Properties

Compound Name3-methoxy-2,3-dihydro-1-benzothiophene 1,1-dioxide
PubChem CID55252630
Molecular FormulaC9H10O3S
Molecular Weight198.24 g/mol
Exact Mass198.04
IUPAC Name3-methoxy-2,3-dihydro-1-benzothiophene 1,1-dioxide
SMILESCOC1CS(=O)(=O)c2ccccc21
InChIInChI=1S/C9H10O3S/c1-12-8-6-13(10,11)9-5-3-2-4-7(8)9/h2-5,8H,6H2,1H3
InChIKeyXFENYBSMYITKIP-UHFFFAOYSA-N
XLogP1.16
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.24
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2,3-dihydro-1-benzothiophene 1,1-dioxide?
The IUPAC name of 3-methoxy-2,3-dihydro-1-benzothiophene 1,1-dioxide (CID 55252630) is 3-methoxy-2,3-dihydro-1-benzothiophene 1,1-dioxide.
What is the SMILES notation for 3-methoxy-2,3-dihydro-1-benzothiophene 1,1-dioxide?
The canonical SMILES for 3-methoxy-2,3-dihydro-1-benzothiophene 1,1-dioxide is COC1CS(=O)(=O)c2ccccc21.
What is the InChIKey of 3-methoxy-2,3-dihydro-1-benzothiophene 1,1-dioxide?
The InChIKey is XFENYBSMYITKIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O3S/c1-12-8-6-13(10,11)9-5-3-2-4-7(8)9/h2-5,8H,6H2,1H3.
What are the key properties of 3-methoxy-2,3-dihydro-1-benzothiophene 1,1-dioxide?
3-methoxy-2,3-dihydro-1-benzothiophene 1,1-dioxide has a molecular weight of 198.24 g/mol, XLogP of 1.16, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2,3-dihydro-1-benzothiophene 1,1-dioxide is sourced from PubChem (CID 55252630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).