1,9-diaminodibenzothiophene-4,6-diol

C12H10N2O2S — CID 68825078

IUPAC1,9-diaminodibenzothiophene-4,6-diol
SMILESNc1ccc(O)c2sc3c(O)ccc(N)c3c12
InChIInChI=1S/C12H10N2O2S/c13-5-1-3-7(15)11-9(5)10-6(14)2-4-8(16)12(10)17-11/h1-4,15-16H,13-14H2
InChIKeySBXWUGCCJWZRLR-UHFFFAOYSA-N
MW246.29 g/mol
LogP2.63
Rot. Bonds

About 1,9-diaminodibenzothiophene-4,6-diol

1,9-diaminodibenzothiophene-4,6-diol (PubChem CID 68825078) has the molecular formula C12H10N2O2S and a molecular weight of 246.29 g/mol. Its IUPAC name is 1,9-diaminodibenzothiophene-4,6-diol.

Molecular Properties

Compound Name1,9-diaminodibenzothiophene-4,6-diol
PubChem CID68825078
Molecular FormulaC12H10N2O2S
Molecular Weight246.29 g/mol
Exact Mass246.05
IUPAC Name1,9-diaminodibenzothiophene-4,6-diol
SMILESNc1ccc(O)c2sc3c(O)ccc(N)c3c12
InChIInChI=1S/C12H10N2O2S/c13-5-1-3-7(15)11-9(5)10-6(14)2-4-8(16)12(10)17-11/h1-4,15-16H,13-14H2
InChIKeySBXWUGCCJWZRLR-UHFFFAOYSA-N
XLogP2.63
TPSA92.50 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.29
LogP ≤ 52.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,9-diaminodibenzothiophene-4,6-diol?
The IUPAC name of 1,9-diaminodibenzothiophene-4,6-diol (CID 68825078) is 1,9-diaminodibenzothiophene-4,6-diol.
What is the SMILES notation for 1,9-diaminodibenzothiophene-4,6-diol?
The canonical SMILES for 1,9-diaminodibenzothiophene-4,6-diol is Nc1ccc(O)c2sc3c(O)ccc(N)c3c12.
What is the InChIKey of 1,9-diaminodibenzothiophene-4,6-diol?
The InChIKey is SBXWUGCCJWZRLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O2S/c13-5-1-3-7(15)11-9(5)10-6(14)2-4-8(16)12(10)17-11/h1-4,15-16H,13-14H2.
What are the key properties of 1,9-diaminodibenzothiophene-4,6-diol?
1,9-diaminodibenzothiophene-4,6-diol has a molecular weight of 246.29 g/mol, XLogP of 2.63, 0 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,9-diaminodibenzothiophene-4,6-diol is sourced from PubChem (CID 68825078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).