8-chloro-2,2-dimethyl-3,10-dihydro-1H-phenothiazin-4-one

C14H14ClNOS — CID 741186

IUPAC8-chloro-2,2-dimethyl-3,10-dihydro-1H-phenothiazin-4-one
SMILESCC1(C)CC(=O)C2=C(C1)Nc1cc(Cl)ccc1S2
InChIInChI=1S/C14H14ClNOS/c1-14(2)6-10-13(11(17)7-14)18-12-4-3-8(15)5-9(12)16-10/h3-5,16H,6-7H2,1-2H3
InChIKeyPGBNWWRYAOTNHC-UHFFFAOYSA-N
MW279.79 g/mol
LogP4.46
Rot. Bonds

About 8-chloro-2,2-dimethyl-3,10-dihydro-1H-phenothiazin-4-one

8-chloro-2,2-dimethyl-3,10-dihydro-1H-phenothiazin-4-one (PubChem CID 741186) has the molecular formula C14H14ClNOS and a molecular weight of 279.79 g/mol. Its IUPAC name is 8-chloro-2,2-dimethyl-3,10-dihydro-1H-phenothiazin-4-one.

Molecular Properties

Compound Name8-chloro-2,2-dimethyl-3,10-dihydro-1H-phenothiazin-4-one
PubChem CID741186
Molecular FormulaC14H14ClNOS
Molecular Weight279.79 g/mol
Exact Mass279.05
IUPAC Name8-chloro-2,2-dimethyl-3,10-dihydro-1H-phenothiazin-4-one
SMILESCC1(C)CC(=O)C2=C(C1)Nc1cc(Cl)ccc1S2
InChIInChI=1S/C14H14ClNOS/c1-14(2)6-10-13(11(17)7-14)18-12-4-3-8(15)5-9(12)16-10/h3-5,16H,6-7H2,1-2H3
InChIKeyPGBNWWRYAOTNHC-UHFFFAOYSA-N
XLogP4.46
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.79
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_66_one(8)', 'substructure': 'N/A'}

Analyze 8-chloro-2,2-dimethyl-3,10-dihydro-1H-phenothiazin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-chloro-2,2-dimethyl-3,10-dihydro-1H-phenothiazin-4-one?
The IUPAC name of 8-chloro-2,2-dimethyl-3,10-dihydro-1H-phenothiazin-4-one (CID 741186) is 8-chloro-2,2-dimethyl-3,10-dihydro-1H-phenothiazin-4-one.
What is the SMILES notation for 8-chloro-2,2-dimethyl-3,10-dihydro-1H-phenothiazin-4-one?
The canonical SMILES for 8-chloro-2,2-dimethyl-3,10-dihydro-1H-phenothiazin-4-one is CC1(C)CC(=O)C2=C(C1)Nc1cc(Cl)ccc1S2.
What is the InChIKey of 8-chloro-2,2-dimethyl-3,10-dihydro-1H-phenothiazin-4-one?
The InChIKey is PGBNWWRYAOTNHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNOS/c1-14(2)6-10-13(11(17)7-14)18-12-4-3-8(15)5-9(12)16-10/h3-5,16H,6-7H2,1-2H3.
What are the key properties of 8-chloro-2,2-dimethyl-3,10-dihydro-1H-phenothiazin-4-one?
8-chloro-2,2-dimethyl-3,10-dihydro-1H-phenothiazin-4-one has a molecular weight of 279.79 g/mol, XLogP of 4.46, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-2,2-dimethyl-3,10-dihydro-1H-phenothiazin-4-one is sourced from PubChem (CID 741186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).