Phenothiazone

HCID 68485CAS 581-30-6

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Basic information

Standard SMILES: O=c1ccc2nc3ccccc3sc-2c1
InChIKey: YKGCCFHSXQHWIG-UHFFFAOYSA-N
Molecular formula: C12H7NOS
Average molar mass: 213.26 g/mol
Monoisotopic mass: 213.02483484

Names & identifiers

Preferred name: Phenothiazone
IUPAC: phenothiazin-3-one
English name: 3-Phenothiazone
Molecular formula: C12H7NOS
Molecular weight: 213.26

Names & synonyms

3H-Phenothiazin-3-one3-Phenothiazone581-30-6Phenothiazone5YML4NNP1ENSC-402439DTXSID4073912RefChem:1094989DTXCID1042316phenothiazin-3-one3H-Phenothiazine-3-one3H-Phenothiazinone

Show more names

NSC402439MLS003171518MFCD00966897NSC 4024393H-phenothiaz-3-oneAI3-03564UNII-5YML4NNP1ESCHEMBL87789

Database identifiers

CAS: 581-30-6
PubChem CID: 68485
DTXSID: DTXSID4073912
ChEMBL: CHEMBL1879816
UNII: 5YML4NNP1E
Nikkaji: J1.211.575J

Properties

Computed structural properties

XLogP: 2
Topological polar surface area: 54.7 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 0
Heavy atoms: 15
Formal charge: 0
Complexity: 394

Physicochemical properties

FDA UNII: 5 YML4NNP1E · 5YML4NNP1E
EPA Substance Registry System: 3 H-Phenothiazin-3-one · 3H-Phenothiazin-3-one (581-30-6)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P280-P301+P312-P302+P352-P305+P351+P338