7-methylsulfanylphenothiazin-3-one

C13H9NOS2 — CID 86104223

IUPAC7-methylsulfanylphenothiazin-3-one
SMILESCSc1ccc2nc3ccc(=O)cc-3sc2c1
InChIInChI=1S/C13H9NOS2/c1-16-9-3-5-11-13(7-9)17-12-6-8(15)2-4-10(12)14-11/h2-7H,1H3
InChIKeyHMNBXJBOOAWHMH-UHFFFAOYSA-N
MW259.36 g/mol
LogP3.48
Rot. Bonds1

About 7-methylsulfanylphenothiazin-3-one

7-methylsulfanylphenothiazin-3-one (PubChem CID 86104223) has the molecular formula C13H9NOS2 and a molecular weight of 259.36 g/mol. Its IUPAC name is 7-methylsulfanylphenothiazin-3-one.

Molecular Properties

Compound Name7-methylsulfanylphenothiazin-3-one
PubChem CID86104223
Molecular FormulaC13H9NOS2
Molecular Weight259.36 g/mol
Exact Mass259.01
IUPAC Name7-methylsulfanylphenothiazin-3-one
SMILESCSc1ccc2nc3ccc(=O)cc-3sc2c1
InChIInChI=1S/C13H9NOS2/c1-16-9-3-5-11-13(7-9)17-12-6-8(15)2-4-10(12)14-11/h2-7H,1H3
InChIKeyHMNBXJBOOAWHMH-UHFFFAOYSA-N
XLogP3.48
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.36
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

hexane;phenothiazin-3-one
CID 170982113
7-[(1S,5R)-8-cyclopropyl-3,8-diazabicyclo[3.2.1]octan-3-yl]phenothiazin-3-one
CID 170982120
7-(3-propan-2-yl-3,9-diazaspiro[5.5]undecan-9-yl)phenothiazin-3-one
CID 170982103
7-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenothiazin-3-one;propane
CID 171553806
N-[(6-methylsulfanyl-1,3-benzothiazol-2-yl)methyl]propan-2-amine
CID 84634721
N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)propanamide
CID 7615110
2-methyl-5-methylsulfanyl-1,3-benzothiazole
CID 10954473
2-[3-(difluoromethyl)azetidin-1-yl]-6-methylsulfanyl-1,3-benzothiazole
CID 171327048
6-methylsulfanyl-2-piperidin-4-yl-1,3-benzothiazole
CID 84639586
N-(3,5-dichlorophenyl)-6-methylsulfanyl-1,3-benzothiazol-2-amine
CID 43969068
(7-aminophenothiazin-3-ylidene)-dimethylazanium chloride
CID 13735
6-methylsulfanyl-N-(4-nitrophenyl)-1,3-benzothiazol-2-amine
CID 7489954

Frequently Asked Questions

What is the IUPAC name of 7-methylsulfanylphenothiazin-3-one?
The IUPAC name of 7-methylsulfanylphenothiazin-3-one (CID 86104223) is 7-methylsulfanylphenothiazin-3-one.
What is the SMILES notation for 7-methylsulfanylphenothiazin-3-one?
The canonical SMILES for 7-methylsulfanylphenothiazin-3-one is CSc1ccc2nc3ccc(=O)cc-3sc2c1.
What is the InChIKey of 7-methylsulfanylphenothiazin-3-one?
The InChIKey is HMNBXJBOOAWHMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NOS2/c1-16-9-3-5-11-13(7-9)17-12-6-8(15)2-4-10(12)14-11/h2-7H,1H3.
What are the key properties of 7-methylsulfanylphenothiazin-3-one?
7-methylsulfanylphenothiazin-3-one has a molecular weight of 259.36 g/mol, XLogP of 3.48, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methylsulfanylphenothiazin-3-one is sourced from PubChem (CID 86104223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).