3-methyl-2,3-dihydro-1-benzothiophene-5,6-diol

C9H10O2S — CID 142039921

IUPAC3-methyl-2,3-dihydro-1-benzothiophene-5,6-diol
SMILESCC1CSc2cc(O)c(O)cc21
InChIInChI=1S/C9H10O2S/c1-5-4-12-9-3-8(11)7(10)2-6(5)9/h2-3,5,10-11H,4H2,1H3
InChIKeyOKWLYNXFOFUXCH-UHFFFAOYSA-N
MW182.24 g/mol
LogP2.31
Rot. Bonds

About 3-methyl-2,3-dihydro-1-benzothiophene-5,6-diol

3-methyl-2,3-dihydro-1-benzothiophene-5,6-diol (PubChem CID 142039921) has the molecular formula C9H10O2S and a molecular weight of 182.24 g/mol. Its IUPAC name is 3-methyl-2,3-dihydro-1-benzothiophene-5,6-diol.

Molecular Properties

Compound Name3-methyl-2,3-dihydro-1-benzothiophene-5,6-diol
PubChem CID142039921
Molecular FormulaC9H10O2S
Molecular Weight182.24 g/mol
Exact Mass182.04
IUPAC Name3-methyl-2,3-dihydro-1-benzothiophene-5,6-diol
SMILESCC1CSc2cc(O)c(O)cc21
InChIInChI=1S/C9H10O2S/c1-5-4-12-9-3-8(11)7(10)2-6(5)9/h2-3,5,10-11H,4H2,1H3
InChIKeyOKWLYNXFOFUXCH-UHFFFAOYSA-N
XLogP2.31
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.24
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2,3-dihydro-1-benzothiophene-5,6-diol?
The IUPAC name of 3-methyl-2,3-dihydro-1-benzothiophene-5,6-diol (CID 142039921) is 3-methyl-2,3-dihydro-1-benzothiophene-5,6-diol.
What is the SMILES notation for 3-methyl-2,3-dihydro-1-benzothiophene-5,6-diol?
The canonical SMILES for 3-methyl-2,3-dihydro-1-benzothiophene-5,6-diol is CC1CSc2cc(O)c(O)cc21.
What is the InChIKey of 3-methyl-2,3-dihydro-1-benzothiophene-5,6-diol?
The InChIKey is OKWLYNXFOFUXCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O2S/c1-5-4-12-9-3-8(11)7(10)2-6(5)9/h2-3,5,10-11H,4H2,1H3.
What are the key properties of 3-methyl-2,3-dihydro-1-benzothiophene-5,6-diol?
3-methyl-2,3-dihydro-1-benzothiophene-5,6-diol has a molecular weight of 182.24 g/mol, XLogP of 2.31, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2,3-dihydro-1-benzothiophene-5,6-diol is sourced from PubChem (CID 142039921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).