10-(3-methylsulfonylsulfanylpropyl)phenothiazine

C16H17NO2S3 — CID 71750044

IUPAC10-(3-methylsulfonylsulfanylpropyl)phenothiazine
SMILESCS(=O)(=O)SCCCN1c2ccccc2Sc2ccccc21
InChIInChI=1S/C16H17NO2S3/c1-22(18,19)20-12-6-11-17-13-7-2-4-9-15(13)21-16-10-5-3-8-14(16)17/h2-5,7-10H,6,11-12H2,1H3
InChIKeyHBCBCCIIPIXXHX-UHFFFAOYSA-N
MW351.52 g/mol
LogP4.37
Rot. Bonds5

About 10-(3-methylsulfonylsulfanylpropyl)phenothiazine

10-(3-methylsulfonylsulfanylpropyl)phenothiazine (PubChem CID 71750044) has the molecular formula C16H17NO2S3 and a molecular weight of 351.52 g/mol. Its IUPAC name is 10-(3-methylsulfonylsulfanylpropyl)phenothiazine.

Molecular Properties

Compound Name10-(3-methylsulfonylsulfanylpropyl)phenothiazine
PubChem CID71750044
Molecular FormulaC16H17NO2S3
Molecular Weight351.52 g/mol
Exact Mass351.04
IUPAC Name10-(3-methylsulfonylsulfanylpropyl)phenothiazine
SMILESCS(=O)(=O)SCCCN1c2ccccc2Sc2ccccc21
InChIInChI=1S/C16H17NO2S3/c1-22(18,19)20-12-6-11-17-13-7-2-4-9-15(13)21-16-10-5-3-8-14(16)17/h2-5,7-10H,6,11-12H2,1H3
InChIKeyHBCBCCIIPIXXHX-UHFFFAOYSA-N
XLogP4.37
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.52
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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': 'disulphide', 'substructure': 'N/A'}

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Related Compounds

N-(4-phenothiazin-10-ylbutyl)methanesulfonamide
CID 11078573
10-butylphenothiazine;propane
CID 177020956
N-methyl-3-phenothiazin-10-ylpropan-1-amine;hydrochloride
CID 155804735
10-butylphenothiazine;hydrate;tetrahydroiodide
CID 173485866
N-ethyl-3-phenothiazin-10-ylpropan-1-amine
CID 61387618
3-phenothiazin-10-ylpropan-1-amine
CID 11079240
sodium 6-phenothiazin-10-ylhexane-1-sulfonate
CID 57336662
10-(4-bromobutyl)phenothiazine
CID 14549797
10-(4-oxidoperoxysulfanylbutyl)phenothiazine
CID 58879368
3-(1-chlorophenothiazin-10-yl)propane-1-sulfonic acid
CID 54547856
4-(dimethylsulfamoyl)-N-(3-phenothiazin-10-ylpropyl)benzamide
CID 55652135
2-methyl-3-(methylamino)-N-(3-phenothiazin-10-ylpropyl)propanamide
CID 119731854

Frequently Asked Questions

What is the IUPAC name of 10-(3-methylsulfonylsulfanylpropyl)phenothiazine?
The IUPAC name of 10-(3-methylsulfonylsulfanylpropyl)phenothiazine (CID 71750044) is 10-(3-methylsulfonylsulfanylpropyl)phenothiazine.
What is the SMILES notation for 10-(3-methylsulfonylsulfanylpropyl)phenothiazine?
The canonical SMILES for 10-(3-methylsulfonylsulfanylpropyl)phenothiazine is CS(=O)(=O)SCCCN1c2ccccc2Sc2ccccc21.
What is the InChIKey of 10-(3-methylsulfonylsulfanylpropyl)phenothiazine?
The InChIKey is HBCBCCIIPIXXHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2S3/c1-22(18,19)20-12-6-11-17-13-7-2-4-9-15(13)21-16-10-5-3-8-14(16)17/h2-5,7-10H,6,11-12H2,1H3.
What are the key properties of 10-(3-methylsulfonylsulfanylpropyl)phenothiazine?
10-(3-methylsulfonylsulfanylpropyl)phenothiazine has a molecular weight of 351.52 g/mol, XLogP of 4.37, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(3-methylsulfonylsulfanylpropyl)phenothiazine is sourced from PubChem (CID 71750044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).