3-chloro-10H-phenothiazine-1-carbonyl chloride

C13H7Cl2NOS — CID 57418776

IUPAC3-chloro-10H-phenothiazine-1-carbonyl chloride
SMILESO=C(Cl)c1cc(Cl)cc2c1Nc1ccccc1S2
InChIInChI=1S/C13H7Cl2NOS/c14-7-5-8(13(15)17)12-11(6-7)18-10-4-2-1-3-9(10)16-12/h1-6,16H
InChIKeyHOVGXTZKQYMWJO-UHFFFAOYSA-N
MW296.18 g/mol
LogP4.93
Rot. Bonds1

About 3-chloro-10H-phenothiazine-1-carbonyl chloride

3-chloro-10H-phenothiazine-1-carbonyl chloride (PubChem CID 57418776) has the molecular formula C13H7Cl2NOS and a molecular weight of 296.18 g/mol. Its IUPAC name is 3-chloro-10H-phenothiazine-1-carbonyl chloride.

Molecular Properties

Compound Name3-chloro-10H-phenothiazine-1-carbonyl chloride
PubChem CID57418776
Molecular FormulaC13H7Cl2NOS
Molecular Weight296.18 g/mol
Exact Mass294.96
IUPAC Name3-chloro-10H-phenothiazine-1-carbonyl chloride
SMILESO=C(Cl)c1cc(Cl)cc2c1Nc1ccccc1S2
InChIInChI=1S/C13H7Cl2NOS/c14-7-5-8(13(15)17)12-11(6-7)18-10-4-2-1-3-9(10)16-12/h1-6,16H
InChIKeyHOVGXTZKQYMWJO-UHFFFAOYSA-N
XLogP4.93
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.18
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-10H-phenothiazine-1-carbonyl chloride?
The IUPAC name of 3-chloro-10H-phenothiazine-1-carbonyl chloride (CID 57418776) is 3-chloro-10H-phenothiazine-1-carbonyl chloride.
What is the SMILES notation for 3-chloro-10H-phenothiazine-1-carbonyl chloride?
The canonical SMILES for 3-chloro-10H-phenothiazine-1-carbonyl chloride is O=C(Cl)c1cc(Cl)cc2c1Nc1ccccc1S2.
What is the InChIKey of 3-chloro-10H-phenothiazine-1-carbonyl chloride?
The InChIKey is HOVGXTZKQYMWJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7Cl2NOS/c14-7-5-8(13(15)17)12-11(6-7)18-10-4-2-1-3-9(10)16-12/h1-6,16H.
What are the key properties of 3-chloro-10H-phenothiazine-1-carbonyl chloride?
3-chloro-10H-phenothiazine-1-carbonyl chloride has a molecular weight of 296.18 g/mol, XLogP of 4.93, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-10H-phenothiazine-1-carbonyl chloride is sourced from PubChem (CID 57418776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).