10-(4-oxidoperoxysulfanylbutyl)phenothiazine

C16H16NO3S2- — CID 58879368

IUPAC10-(4-oxidoperoxysulfanylbutyl)phenothiazine
SMILES[O-]OOSCCCCN1c2ccccc2Sc2ccccc21
InChIInChI=1S/C16H17NO3S2/c18-19-20-21-12-6-5-11-17-13-7-1-3-9-15(13)22-16-10-4-2-8-14(16)17/h1-4,7-10,18H,5-6,11-12H2/p-1
InChIKeyMBEZOZIQBQWQMH-UHFFFAOYSA-M
MW334.44 g/mol
LogP3.94
Rot. Bonds7

About 10-(4-oxidoperoxysulfanylbutyl)phenothiazine

10-(4-oxidoperoxysulfanylbutyl)phenothiazine (PubChem CID 58879368) has the molecular formula C16H16NO3S2- and a molecular weight of 334.44 g/mol. Its IUPAC name is 10-(4-oxidoperoxysulfanylbutyl)phenothiazine.

Molecular Properties

Compound Name10-(4-oxidoperoxysulfanylbutyl)phenothiazine
PubChem CID58879368
Molecular FormulaC16H16NO3S2-
Molecular Weight334.44 g/mol
Exact Mass334.06
IUPAC Name10-(4-oxidoperoxysulfanylbutyl)phenothiazine
SMILES[O-]OOSCCCCN1c2ccccc2Sc2ccccc21
InChIInChI=1S/C16H17NO3S2/c18-19-20-21-12-6-5-11-17-13-7-1-3-9-15(13)22-16-10-4-2-8-14(16)17/h1-4,7-10,18H,5-6,11-12H2/p-1
InChIKeyMBEZOZIQBQWQMH-UHFFFAOYSA-M
XLogP3.94
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

10-(4-bromobutyl)phenothiazine
CID 14549797
3-phenothiazin-10-ylpropan-1-amine
CID 11079240
sodium 6-phenothiazin-10-ylhexane-1-sulfonate
CID 57336662
10-butylphenothiazine;propane
CID 177020956
10-butylphenothiazine;hydrate;tetrahydroiodide
CID 173485866
10-(3-methylsulfonylsulfanylpropyl)phenothiazine
CID 71750044
N-methyl-3-phenothiazin-10-ylpropan-1-amine;hydrochloride
CID 155804735
10-(3-piperidin-1-ium-1-ylpropyl)phenothiazine
CID 4066032
N-ethyl-3-phenothiazin-10-ylpropan-1-amine
CID 61387618
(2,5-dihydroxypyrrol-1-yl) 4-phenothiazin-10-ylbutanoate
CID 91196268
10-(2-phenylethyl)phenothiazine
CID 4594348
10-octyl-3-(10-octylphenothiazin-3-yl)phenothiazine
CID 102519325

Frequently Asked Questions

What is the IUPAC name of 10-(4-oxidoperoxysulfanylbutyl)phenothiazine?
The IUPAC name of 10-(4-oxidoperoxysulfanylbutyl)phenothiazine (CID 58879368) is 10-(4-oxidoperoxysulfanylbutyl)phenothiazine.
What is the SMILES notation for 10-(4-oxidoperoxysulfanylbutyl)phenothiazine?
The canonical SMILES for 10-(4-oxidoperoxysulfanylbutyl)phenothiazine is [O-]OOSCCCCN1c2ccccc2Sc2ccccc21.
What is the InChIKey of 10-(4-oxidoperoxysulfanylbutyl)phenothiazine?
The InChIKey is MBEZOZIQBQWQMH-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H17NO3S2/c18-19-20-21-12-6-5-11-17-13-7-1-3-9-15(13)22-16-10-4-2-8-14(16)17/h1-4,7-10,18H,5-6,11-12H2/p-1.
What are the key properties of 10-(4-oxidoperoxysulfanylbutyl)phenothiazine?
10-(4-oxidoperoxysulfanylbutyl)phenothiazine has a molecular weight of 334.44 g/mol, XLogP of 3.94, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(4-oxidoperoxysulfanylbutyl)phenothiazine is sourced from PubChem (CID 58879368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).