3-bromo-1-phenothiazin-10-ylpropan-1-one

C15H12BrNOS — CID 3487991

IUPAC3-bromo-1-phenothiazin-10-ylpropan-1-one
SMILESO=C(CCBr)N1c2ccccc2Sc2ccccc21
InChIInChI=1S/C15H12BrNOS/c16-10-9-15(18)17-11-5-1-3-7-13(11)19-14-8-4-2-6-12(14)17/h1-8H,9-10H2
InChIKeyCRLPNGBAIZALND-UHFFFAOYSA-N
MW334.24 g/mol
LogP4.60
Rot. Bonds2

About 3-bromo-1-phenothiazin-10-ylpropan-1-one

3-bromo-1-phenothiazin-10-ylpropan-1-one (PubChem CID 3487991) has the molecular formula C15H12BrNOS and a molecular weight of 334.24 g/mol. Its IUPAC name is 3-bromo-1-phenothiazin-10-ylpropan-1-one.

Molecular Properties

Compound Name3-bromo-1-phenothiazin-10-ylpropan-1-one
PubChem CID3487991
Molecular FormulaC15H12BrNOS
Molecular Weight334.24 g/mol
Exact Mass332.98
IUPAC Name3-bromo-1-phenothiazin-10-ylpropan-1-one
SMILESO=C(CCBr)N1c2ccccc2Sc2ccccc21
InChIInChI=1S/C15H12BrNOS/c16-10-9-15(18)17-11-5-1-3-7-13(11)19-14-8-4-2-6-12(14)17/h1-8H,9-10H2
InChIKeyCRLPNGBAIZALND-UHFFFAOYSA-N
XLogP4.60
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.24
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-amino-1-(2-chlorophenothiazin-10-yl)propan-1-one;hydrochloride
CID 24747135
3-amino-1-[2-(trifluoromethyl)phenothiazin-10-yl]propan-1-one;hydrochloride
CID 146050838
1-[2-(trifluoromethyl)phenothiazin-10-yl]butan-1-one
CID 154359839
(2-oxo-2-phenothiazin-10-ylethyl) butanoate
CID 2629114
1-phenothiazin-10-yl-2-pyrrolidin-1-ium-1-ylethanone
CID 6955810
2-(3-oxo-3-phenothiazin-10-ylpropyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 2891453
10-(4-bromobutyl)phenothiazine
CID 14549797
1-phenothiazin-10-ylprop-2-en-1-one
CID 13012850
1-(2-oxo-2-phenothiazin-10-ylethyl)-5-(trifluoromethyl)pyridin-2-one
CID 38846288
(2-oxo-2-phenothiazin-10-ylethyl) 4-bromobenzoate
CID 4211573
1-(2-chlorophenothiazin-10-yl)-3-pyrrolidin-1-ylpropan-1-one
CID 121238698
2,2-dimethyl-1-phenothiazin-10-ylpropan-1-one;methane
CID 158923820

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-phenothiazin-10-ylpropan-1-one?
The IUPAC name of 3-bromo-1-phenothiazin-10-ylpropan-1-one (CID 3487991) is 3-bromo-1-phenothiazin-10-ylpropan-1-one.
What is the SMILES notation for 3-bromo-1-phenothiazin-10-ylpropan-1-one?
The canonical SMILES for 3-bromo-1-phenothiazin-10-ylpropan-1-one is O=C(CCBr)N1c2ccccc2Sc2ccccc21.
What is the InChIKey of 3-bromo-1-phenothiazin-10-ylpropan-1-one?
The InChIKey is CRLPNGBAIZALND-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrNOS/c16-10-9-15(18)17-11-5-1-3-7-13(11)19-14-8-4-2-6-12(14)17/h1-8H,9-10H2.
What are the key properties of 3-bromo-1-phenothiazin-10-ylpropan-1-one?
3-bromo-1-phenothiazin-10-ylpropan-1-one has a molecular weight of 334.24 g/mol, XLogP of 4.60, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-phenothiazin-10-ylpropan-1-one is sourced from PubChem (CID 3487991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).