6-amino-1-benzothiophene-4,5-diol

C8H7NO2S — CID 84657940

IUPAC6-amino-1-benzothiophene-4,5-diol
SMILESNc1cc2sccc2c(O)c1O
InChIInChI=1S/C8H7NO2S/c9-5-3-6-4(1-2-12-6)7(10)8(5)11/h1-3,10-11H,9H2
InChIKeyQJINLVHITVIRMD-UHFFFAOYSA-N
MW181.22 g/mol
LogP1.89
Rot. Bonds

About 6-amino-1-benzothiophene-4,5-diol

6-amino-1-benzothiophene-4,5-diol (PubChem CID 84657940) has the molecular formula C8H7NO2S and a molecular weight of 181.22 g/mol. Its IUPAC name is 6-amino-1-benzothiophene-4,5-diol.

Molecular Properties

Compound Name6-amino-1-benzothiophene-4,5-diol
PubChem CID84657940
Molecular FormulaC8H7NO2S
Molecular Weight181.22 g/mol
Exact Mass181.02
IUPAC Name6-amino-1-benzothiophene-4,5-diol
SMILESNc1cc2sccc2c(O)c1O
InChIInChI=1S/C8H7NO2S/c9-5-3-6-4(1-2-12-6)7(10)8(5)11/h1-3,10-11H,9H2
InChIKeyQJINLVHITVIRMD-UHFFFAOYSA-N
XLogP1.89
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.22
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-amino-4-methoxy-1-benzothiophen-5-ol
CID 84666228
5-amino-4-hydroxy-1-benzothiophene-6-carbaldehyde
CID 130788583
(6-amino-5-bromo-1-benzothiophen-4-yl)methanol
CID 130805448
5-(hydroxymethyl)-1-benzothiophene-4,6-diol
CID 130969866
6-fluoro-5-sulfanyl-1-benzothiophen-4-ol
CID 130854610
4-amino-5-sulfanyl-1-benzothiophen-6-ol
CID 130971922
4-bromo-5-chloro-1-benzothiophen-6-amine
CID 130925603
5-amino-4-bromo-1-benzothiophen-6-ol
CID 130941897
4-iodo-1-benzothiophene-5,6-diol
CID 131034090
4,6-dibromo-1-benzothiophen-5-ol
CID 59580169
5-fluoro-4-methylsulfanyl-1-benzothiophen-6-amine
CID 130855379
4-amino-5-(difluoromethyl)-1-benzothiophen-6-ol
CID 130914501

Frequently Asked Questions

What is the IUPAC name of 6-amino-1-benzothiophene-4,5-diol?
The IUPAC name of 6-amino-1-benzothiophene-4,5-diol (CID 84657940) is 6-amino-1-benzothiophene-4,5-diol.
What is the SMILES notation for 6-amino-1-benzothiophene-4,5-diol?
The canonical SMILES for 6-amino-1-benzothiophene-4,5-diol is Nc1cc2sccc2c(O)c1O.
What is the InChIKey of 6-amino-1-benzothiophene-4,5-diol?
The InChIKey is QJINLVHITVIRMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO2S/c9-5-3-6-4(1-2-12-6)7(10)8(5)11/h1-3,10-11H,9H2.
What are the key properties of 6-amino-1-benzothiophene-4,5-diol?
6-amino-1-benzothiophene-4,5-diol has a molecular weight of 181.22 g/mol, XLogP of 1.89, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1-benzothiophene-4,5-diol is sourced from PubChem (CID 84657940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).