10H-phenothiazine-1,2-diol

C12H9NO2S — CID 19596784

IUPAC10H-phenothiazine-1,2-diol
SMILESOc1ccc2c(c1O)Nc1ccccc1S2
InChIInChI=1S/C12H9NO2S/c14-8-5-6-10-11(12(8)15)13-7-3-1-2-4-9(7)16-10/h1-6,13-15H
InChIKeyQXHKTCUAPTVNQV-UHFFFAOYSA-N
MW231.28 g/mol
LogP3.31
Rot. Bonds

About 10H-phenothiazine-1,2-diol

10H-phenothiazine-1,2-diol (PubChem CID 19596784) has the molecular formula C12H9NO2S and a molecular weight of 231.28 g/mol. Its IUPAC name is 10H-phenothiazine-1,2-diol.

Molecular Properties

Compound Name10H-phenothiazine-1,2-diol
PubChem CID19596784
Molecular FormulaC12H9NO2S
Molecular Weight231.28 g/mol
Exact Mass231.04
IUPAC Name10H-phenothiazine-1,2-diol
SMILESOc1ccc2c(c1O)Nc1ccccc1S2
InChIInChI=1S/C12H9NO2S/c14-8-5-6-10-11(12(8)15)13-7-3-1-2-4-9(7)16-10/h1-6,13-15H
InChIKeyQXHKTCUAPTVNQV-UHFFFAOYSA-N
XLogP3.31
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.28
LogP ≤ 53.31
H-Bond Donors ≤ 53
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 10H-phenothiazine-1,2-diol?
The IUPAC name of 10H-phenothiazine-1,2-diol (CID 19596784) is 10H-phenothiazine-1,2-diol.
What is the SMILES notation for 10H-phenothiazine-1,2-diol?
The canonical SMILES for 10H-phenothiazine-1,2-diol is Oc1ccc2c(c1O)Nc1ccccc1S2.
What is the InChIKey of 10H-phenothiazine-1,2-diol?
The InChIKey is QXHKTCUAPTVNQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO2S/c14-8-5-6-10-11(12(8)15)13-7-3-1-2-4-9(7)16-10/h1-6,13-15H.
What are the key properties of 10H-phenothiazine-1,2-diol?
10H-phenothiazine-1,2-diol has a molecular weight of 231.28 g/mol, XLogP of 3.31, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10H-phenothiazine-1,2-diol is sourced from PubChem (CID 19596784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).