3-octoxy-10H-phenothiazine

C20H25NOS — CID 71330633

IUPAC3-octoxy-10H-phenothiazine
SMILESCCCCCCCCOc1ccc2c(c1)Sc1ccccc1N2
InChIInChI=1S/C20H25NOS/c1-2-3-4-5-6-9-14-22-16-12-13-18-20(15-16)23-19-11-8-7-10-17(19)21-18/h7-8,10-13,15,21H,2-6,9,14H2,1H3
InChIKeyVHYQTFGXXXKWKM-UHFFFAOYSA-N
MW327.49 g/mol
LogP6.63
Rot. Bonds8

About 3-octoxy-10H-phenothiazine

3-octoxy-10H-phenothiazine (PubChem CID 71330633) has the molecular formula C20H25NOS and a molecular weight of 327.49 g/mol. Its IUPAC name is 3-octoxy-10H-phenothiazine.

Molecular Properties

Compound Name3-octoxy-10H-phenothiazine
PubChem CID71330633
Molecular FormulaC20H25NOS
Molecular Weight327.49 g/mol
Exact Mass327.17
IUPAC Name3-octoxy-10H-phenothiazine
SMILESCCCCCCCCOc1ccc2c(c1)Sc1ccccc1N2
InChIInChI=1S/C20H25NOS/c1-2-3-4-5-6-9-14-22-16-12-13-18-20(15-16)23-19-11-8-7-10-17(19)21-18/h7-8,10-13,15,21H,2-6,9,14H2,1H3
InChIKeyVHYQTFGXXXKWKM-UHFFFAOYSA-N
XLogP6.63
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.49
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_666_A(13)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-octoxy-10H-phenothiazine 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 3-octoxy-10H-phenothiazine?
The IUPAC name of 3-octoxy-10H-phenothiazine (CID 71330633) is 3-octoxy-10H-phenothiazine.
What is the SMILES notation for 3-octoxy-10H-phenothiazine?
The canonical SMILES for 3-octoxy-10H-phenothiazine is CCCCCCCCOc1ccc2c(c1)Sc1ccccc1N2.
What is the InChIKey of 3-octoxy-10H-phenothiazine?
The InChIKey is VHYQTFGXXXKWKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NOS/c1-2-3-4-5-6-9-14-22-16-12-13-18-20(15-16)23-19-11-8-7-10-17(19)21-18/h7-8,10-13,15,21H,2-6,9,14H2,1H3.
What are the key properties of 3-octoxy-10H-phenothiazine?
3-octoxy-10H-phenothiazine has a molecular weight of 327.49 g/mol, XLogP of 6.63, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-octoxy-10H-phenothiazine is sourced from PubChem (CID 71330633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).