10-(4-bromobutyl)phenothiazine

C16H16BrNS — CID 14549797

IUPAC10-(4-bromobutyl)phenothiazine
SMILESBrCCCCN1c2ccccc2Sc2ccccc21
InChIInChI=1S/C16H16BrNS/c17-11-5-6-12-18-13-7-1-3-9-15(13)19-16-10-4-2-8-14(16)18/h1-4,7-10H,5-6,11-12H2
InChIKeyLWMYDQGWNPPKPE-UHFFFAOYSA-N
MW334.28 g/mol
LogP5.46
Rot. Bonds4

About 10-(4-bromobutyl)phenothiazine

10-(4-bromobutyl)phenothiazine (PubChem CID 14549797) has the molecular formula C16H16BrNS and a molecular weight of 334.28 g/mol. Its IUPAC name is 10-(4-bromobutyl)phenothiazine.

Molecular Properties

Compound Name10-(4-bromobutyl)phenothiazine
PubChem CID14549797
Molecular FormulaC16H16BrNS
Molecular Weight334.28 g/mol
Exact Mass333.02
IUPAC Name10-(4-bromobutyl)phenothiazine
SMILESBrCCCCN1c2ccccc2Sc2ccccc21
InChIInChI=1S/C16H16BrNS/c17-11-5-6-12-18-13-7-1-3-9-15(13)19-16-10-4-2-8-14(16)18/h1-4,7-10H,5-6,11-12H2
InChIKeyLWMYDQGWNPPKPE-UHFFFAOYSA-N
XLogP5.46
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.28
LogP ≤ 55.46
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'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 10-(4-bromobutyl)phenothiazine?
The IUPAC name of 10-(4-bromobutyl)phenothiazine (CID 14549797) is 10-(4-bromobutyl)phenothiazine.
What is the SMILES notation for 10-(4-bromobutyl)phenothiazine?
The canonical SMILES for 10-(4-bromobutyl)phenothiazine is BrCCCCN1c2ccccc2Sc2ccccc21.
What is the InChIKey of 10-(4-bromobutyl)phenothiazine?
The InChIKey is LWMYDQGWNPPKPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNS/c17-11-5-6-12-18-13-7-1-3-9-15(13)19-16-10-4-2-8-14(16)18/h1-4,7-10H,5-6,11-12H2.
What are the key properties of 10-(4-bromobutyl)phenothiazine?
10-(4-bromobutyl)phenothiazine has a molecular weight of 334.28 g/mol, XLogP of 5.46, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(4-bromobutyl)phenothiazine is sourced from PubChem (CID 14549797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).