4-(4H-3,1-benzothiazin-2-ylsulfanylmethyl)benzonitrile

C16H12N2S2 — CID 8006754

IUPAC4-(4H-3,1-benzothiazin-2-ylsulfanylmethyl)benzonitrile
SMILESN#Cc1ccc(CSC2=Nc3ccccc3CS2)cc1
InChIInChI=1S/C16H12N2S2/c17-9-12-5-7-13(8-6-12)10-19-16-18-15-4-2-1-3-14(15)11-20-16/h1-8H,10-11H2
InChIKeySWVBQUSVFFLLLQ-UHFFFAOYSA-N
MW296.42 g/mol
LogP4.73
Rot. Bonds2

About 4-(4H-3,1-benzothiazin-2-ylsulfanylmethyl)benzonitrile

4-(4H-3,1-benzothiazin-2-ylsulfanylmethyl)benzonitrile (PubChem CID 8006754) has the molecular formula C16H12N2S2 and a molecular weight of 296.42 g/mol. Its IUPAC name is 4-(4H-3,1-benzothiazin-2-ylsulfanylmethyl)benzonitrile.

Molecular Properties

Compound Name4-(4H-3,1-benzothiazin-2-ylsulfanylmethyl)benzonitrile
PubChem CID8006754
Molecular FormulaC16H12N2S2
Molecular Weight296.42 g/mol
Exact Mass296.04
IUPAC Name4-(4H-3,1-benzothiazin-2-ylsulfanylmethyl)benzonitrile
SMILESN#Cc1ccc(CSC2=Nc3ccccc3CS2)cc1
InChIInChI=1S/C16H12N2S2/c17-9-12-5-7-13(8-6-12)10-19-16-18-15-4-2-1-3-14(15)11-20-16/h1-8H,10-11H2
InChIKeySWVBQUSVFFLLLQ-UHFFFAOYSA-N
XLogP4.73
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.42
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4H-3,1-benzothiazin-2-ylsulfanylmethyl)benzonitrile?
The IUPAC name of 4-(4H-3,1-benzothiazin-2-ylsulfanylmethyl)benzonitrile (CID 8006754) is 4-(4H-3,1-benzothiazin-2-ylsulfanylmethyl)benzonitrile.
What is the SMILES notation for 4-(4H-3,1-benzothiazin-2-ylsulfanylmethyl)benzonitrile?
The canonical SMILES for 4-(4H-3,1-benzothiazin-2-ylsulfanylmethyl)benzonitrile is N#Cc1ccc(CSC2=Nc3ccccc3CS2)cc1.
What is the InChIKey of 4-(4H-3,1-benzothiazin-2-ylsulfanylmethyl)benzonitrile?
The InChIKey is SWVBQUSVFFLLLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2S2/c17-9-12-5-7-13(8-6-12)10-19-16-18-15-4-2-1-3-14(15)11-20-16/h1-8H,10-11H2.
What are the key properties of 4-(4H-3,1-benzothiazin-2-ylsulfanylmethyl)benzonitrile?
4-(4H-3,1-benzothiazin-2-ylsulfanylmethyl)benzonitrile has a molecular weight of 296.42 g/mol, XLogP of 4.73, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4H-3,1-benzothiazin-2-ylsulfanylmethyl)benzonitrile is sourced from PubChem (CID 8006754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).