6,7-dihydroxy-1-benzothiophene-2-carbonitrile

C9H5NO2S — CID 131138269

IUPAC6,7-dihydroxy-1-benzothiophene-2-carbonitrile
SMILESN#Cc1cc2ccc(O)c(O)c2s1
InChIInChI=1S/C9H5NO2S/c10-4-6-3-5-1-2-7(11)8(12)9(5)13-6/h1-3,11-12H
InChIKeyWHDFMPYHELONBC-UHFFFAOYSA-N
MW191.21 g/mol
LogP2.18
Rot. Bonds

About 6,7-dihydroxy-1-benzothiophene-2-carbonitrile

6,7-dihydroxy-1-benzothiophene-2-carbonitrile (PubChem CID 131138269) has the molecular formula C9H5NO2S and a molecular weight of 191.21 g/mol. Its IUPAC name is 6,7-dihydroxy-1-benzothiophene-2-carbonitrile.

Molecular Properties

Compound Name6,7-dihydroxy-1-benzothiophene-2-carbonitrile
PubChem CID131138269
Molecular FormulaC9H5NO2S
Molecular Weight191.21 g/mol
Exact Mass191.00
IUPAC Name6,7-dihydroxy-1-benzothiophene-2-carbonitrile
SMILESN#Cc1cc2ccc(O)c(O)c2s1
InChIInChI=1S/C9H5NO2S/c10-4-6-3-5-1-2-7(11)8(12)9(5)13-6/h1-3,11-12H
InChIKeyWHDFMPYHELONBC-UHFFFAOYSA-N
XLogP2.18
TPSA64.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.21
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 6,7-dihydroxy-1-benzothiophene-2-carbonitrile?
The IUPAC name of 6,7-dihydroxy-1-benzothiophene-2-carbonitrile (CID 131138269) is 6,7-dihydroxy-1-benzothiophene-2-carbonitrile.
What is the SMILES notation for 6,7-dihydroxy-1-benzothiophene-2-carbonitrile?
The canonical SMILES for 6,7-dihydroxy-1-benzothiophene-2-carbonitrile is N#Cc1cc2ccc(O)c(O)c2s1.
What is the InChIKey of 6,7-dihydroxy-1-benzothiophene-2-carbonitrile?
The InChIKey is WHDFMPYHELONBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5NO2S/c10-4-6-3-5-1-2-7(11)8(12)9(5)13-6/h1-3,11-12H.
What are the key properties of 6,7-dihydroxy-1-benzothiophene-2-carbonitrile?
6,7-dihydroxy-1-benzothiophene-2-carbonitrile has a molecular weight of 191.21 g/mol, XLogP of 2.18, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dihydroxy-1-benzothiophene-2-carbonitrile is sourced from PubChem (CID 131138269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).