10-hexylphenothiazine

C18H21NS — CID 18972631

IUPAC10-hexylphenothiazine
SMILESCCCCCCN1c2ccccc2Sc2ccccc21
InChIInChI=1S/C18H21NS/c1-2-3-4-9-14-19-15-10-5-7-12-17(15)20-18-13-8-6-11-16(18)19/h5-8,10-13H,2-4,9,14H2,1H3
InChIKeyVRJVOTTZESKWPD-UHFFFAOYSA-N
MW283.44 g/mol
LogP5.87
Rot. Bonds5

About 10-hexylphenothiazine

10-hexylphenothiazine (PubChem CID 18972631) has the molecular formula C18H21NS and a molecular weight of 283.44 g/mol. Its IUPAC name is 10-hexylphenothiazine.

Molecular Properties

Compound Name10-hexylphenothiazine
PubChem CID18972631
Molecular FormulaC18H21NS
Molecular Weight283.44 g/mol
Exact Mass283.14
IUPAC Name10-hexylphenothiazine
SMILESCCCCCCN1c2ccccc2Sc2ccccc21
InChIInChI=1S/C18H21NS/c1-2-3-4-9-14-19-15-10-5-7-12-17(15)20-18-13-8-6-11-16(18)19/h5-8,10-13H,2-4,9,14H2,1H3
InChIKeyVRJVOTTZESKWPD-UHFFFAOYSA-N
XLogP5.87
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500283.44
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 10-hexylphenothiazine?
The IUPAC name of 10-hexylphenothiazine (CID 18972631) is 10-hexylphenothiazine.
What is the SMILES notation for 10-hexylphenothiazine?
The canonical SMILES for 10-hexylphenothiazine is CCCCCCN1c2ccccc2Sc2ccccc21.
What is the InChIKey of 10-hexylphenothiazine?
The InChIKey is VRJVOTTZESKWPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NS/c1-2-3-4-9-14-19-15-10-5-7-12-17(15)20-18-13-8-6-11-16(18)19/h5-8,10-13H,2-4,9,14H2,1H3.
What are the key properties of 10-hexylphenothiazine?
10-hexylphenothiazine has a molecular weight of 283.44 g/mol, XLogP of 5.87, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-hexylphenothiazine is sourced from PubChem (CID 18972631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).