4-[2-(4H-3,1-benzothiazin-2-ylsulfanyl)ethoxy]benzonitrile

C17H14N2OS2 — CID 46626805

IUPAC4-[2-(4H-3,1-benzothiazin-2-ylsulfanyl)ethoxy]benzonitrile
SMILESN#Cc1ccc(OCCSC2=Nc3ccccc3CS2)cc1
InChIInChI=1S/C17H14N2OS2/c18-11-13-5-7-15(8-6-13)20-9-10-21-17-19-16-4-2-1-3-14(16)12-22-17/h1-8H,9-10,12H2
InChIKeyIXHSEKVHMOIPOY-UHFFFAOYSA-N
MW326.45 g/mol
LogP4.60
Rot. Bonds4

About 4-[2-(4H-3,1-benzothiazin-2-ylsulfanyl)ethoxy]benzonitrile

4-[2-(4H-3,1-benzothiazin-2-ylsulfanyl)ethoxy]benzonitrile (PubChem CID 46626805) has the molecular formula C17H14N2OS2 and a molecular weight of 326.45 g/mol. Its IUPAC name is 4-[2-(4H-3,1-benzothiazin-2-ylsulfanyl)ethoxy]benzonitrile.

Molecular Properties

Compound Name4-[2-(4H-3,1-benzothiazin-2-ylsulfanyl)ethoxy]benzonitrile
PubChem CID46626805
Molecular FormulaC17H14N2OS2
Molecular Weight326.45 g/mol
Exact Mass326.05
IUPAC Name4-[2-(4H-3,1-benzothiazin-2-ylsulfanyl)ethoxy]benzonitrile
SMILESN#Cc1ccc(OCCSC2=Nc3ccccc3CS2)cc1
InChIInChI=1S/C17H14N2OS2/c18-11-13-5-7-15(8-6-13)20-9-10-21-17-19-16-4-2-1-3-14(16)12-22-17/h1-8H,9-10,12H2
InChIKeyIXHSEKVHMOIPOY-UHFFFAOYSA-N
XLogP4.60
TPSA45.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.45
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4H-3,1-benzothiazin-2-ylsulfanyl)ethoxy]benzonitrile?
The IUPAC name of 4-[2-(4H-3,1-benzothiazin-2-ylsulfanyl)ethoxy]benzonitrile (CID 46626805) is 4-[2-(4H-3,1-benzothiazin-2-ylsulfanyl)ethoxy]benzonitrile.
What is the SMILES notation for 4-[2-(4H-3,1-benzothiazin-2-ylsulfanyl)ethoxy]benzonitrile?
The canonical SMILES for 4-[2-(4H-3,1-benzothiazin-2-ylsulfanyl)ethoxy]benzonitrile is N#Cc1ccc(OCCSC2=Nc3ccccc3CS2)cc1.
What is the InChIKey of 4-[2-(4H-3,1-benzothiazin-2-ylsulfanyl)ethoxy]benzonitrile?
The InChIKey is IXHSEKVHMOIPOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2OS2/c18-11-13-5-7-15(8-6-13)20-9-10-21-17-19-16-4-2-1-3-14(16)12-22-17/h1-8H,9-10,12H2.
What are the key properties of 4-[2-(4H-3,1-benzothiazin-2-ylsulfanyl)ethoxy]benzonitrile?
4-[2-(4H-3,1-benzothiazin-2-ylsulfanyl)ethoxy]benzonitrile has a molecular weight of 326.45 g/mol, XLogP of 4.60, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4H-3,1-benzothiazin-2-ylsulfanyl)ethoxy]benzonitrile is sourced from PubChem (CID 46626805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).