3-benzylsulfanyl-4H-1lambda6,4-benzothiazine 1,1-dioxide

C15H13NO2S2 — CID 1490936

IUPAC3-benzylsulfanyl-4H-1lambda6,4-benzothiazine 1,1-dioxide
SMILESO=S1(=O)C=C(SCc2ccccc2)Nc2ccccc21
InChIInChI=1S/C15H13NO2S2/c17-20(18)11-15(16-13-8-4-5-9-14(13)20)19-10-12-6-2-1-3-7-12/h1-9,11,16H,10H2
InChIKeyLLKHKFXJLZDESS-UHFFFAOYSA-N
MW303.41 g/mol
LogP3.62
Rot. Bonds3

About 3-benzylsulfanyl-4H-1lambda6,4-benzothiazine 1,1-dioxide

3-benzylsulfanyl-4H-1lambda6,4-benzothiazine 1,1-dioxide (PubChem CID 1490936) has the molecular formula C15H13NO2S2 and a molecular weight of 303.41 g/mol. Its IUPAC name is 3-benzylsulfanyl-4H-1lambda6,4-benzothiazine 1,1-dioxide.

Molecular Properties

Compound Name3-benzylsulfanyl-4H-1lambda6,4-benzothiazine 1,1-dioxide
PubChem CID1490936
Molecular FormulaC15H13NO2S2
Molecular Weight303.41 g/mol
Exact Mass303.04
IUPAC Name3-benzylsulfanyl-4H-1lambda6,4-benzothiazine 1,1-dioxide
SMILESO=S1(=O)C=C(SCc2ccccc2)Nc2ccccc21
InChIInChI=1S/C15H13NO2S2/c17-20(18)11-15(16-13-8-4-5-9-14(13)20)19-10-12-6-2-1-3-7-12/h1-9,11,16H,10H2
InChIKeyLLKHKFXJLZDESS-UHFFFAOYSA-N
XLogP3.62
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-4H-1lambda6,4-benzothiazine 1,1-dioxide?
The IUPAC name of 3-benzylsulfanyl-4H-1lambda6,4-benzothiazine 1,1-dioxide (CID 1490936) is 3-benzylsulfanyl-4H-1lambda6,4-benzothiazine 1,1-dioxide.
What is the SMILES notation for 3-benzylsulfanyl-4H-1lambda6,4-benzothiazine 1,1-dioxide?
The canonical SMILES for 3-benzylsulfanyl-4H-1lambda6,4-benzothiazine 1,1-dioxide is O=S1(=O)C=C(SCc2ccccc2)Nc2ccccc21.
What is the InChIKey of 3-benzylsulfanyl-4H-1lambda6,4-benzothiazine 1,1-dioxide?
The InChIKey is LLKHKFXJLZDESS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO2S2/c17-20(18)11-15(16-13-8-4-5-9-14(13)20)19-10-12-6-2-1-3-7-12/h1-9,11,16H,10H2.
What are the key properties of 3-benzylsulfanyl-4H-1lambda6,4-benzothiazine 1,1-dioxide?
3-benzylsulfanyl-4H-1lambda6,4-benzothiazine 1,1-dioxide has a molecular weight of 303.41 g/mol, XLogP of 3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-4H-1lambda6,4-benzothiazine 1,1-dioxide is sourced from PubChem (CID 1490936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).