benzene-1,4-diol;10H-phenothiazine

C18H15NO2S — CID 22007959

IUPACbenzene-1,4-diol;10H-phenothiazine
SMILESOc1ccc(O)cc1.c1ccc2c(c1)Nc1ccccc1S2
InChIInChI=1S/C12H9NS.C6H6O2/c1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11;7-5-1-2-6(8)4-3-5/h1-8,13H;1-4,7-8H
InChIKeyUAQBTIIVNFEGBN-UHFFFAOYSA-N
MW309.39 g/mol
LogP4.99
Rot. Bonds

About benzene-1,4-diol;10H-phenothiazine

benzene-1,4-diol;10H-phenothiazine (PubChem CID 22007959) has the molecular formula C18H15NO2S and a molecular weight of 309.39 g/mol. Its IUPAC name is benzene-1,4-diol;10H-phenothiazine.

Molecular Properties

Compound Namebenzene-1,4-diol;10H-phenothiazine
PubChem CID22007959
Molecular FormulaC18H15NO2S
Molecular Weight309.39 g/mol
Exact Mass309.08
IUPAC Namebenzene-1,4-diol;10H-phenothiazine
SMILESOc1ccc(O)cc1.c1ccc2c(c1)Nc1ccccc1S2
InChIInChI=1S/C12H9NS.C6H6O2/c1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11;7-5-1-2-6(8)4-3-5/h1-8,13H;1-4,7-8H
InChIKeyUAQBTIIVNFEGBN-UHFFFAOYSA-N
XLogP4.99
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 54.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_666_A(13)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzene-1,4-diol;10H-phenothiazine?
The IUPAC name of benzene-1,4-diol;10H-phenothiazine (CID 22007959) is benzene-1,4-diol;10H-phenothiazine.
What is the SMILES notation for benzene-1,4-diol;10H-phenothiazine?
The canonical SMILES for benzene-1,4-diol;10H-phenothiazine is Oc1ccc(O)cc1.c1ccc2c(c1)Nc1ccccc1S2.
What is the InChIKey of benzene-1,4-diol;10H-phenothiazine?
The InChIKey is UAQBTIIVNFEGBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NS.C6H6O2/c1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11;7-5-1-2-6(8)4-3-5/h1-8,13H;1-4,7-8H.
What are the key properties of benzene-1,4-diol;10H-phenothiazine?
benzene-1,4-diol;10H-phenothiazine has a molecular weight of 309.39 g/mol, XLogP of 4.99, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,4-diol;10H-phenothiazine is sourced from PubChem (CID 22007959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).