2-benzylsulfanyl-3,1-benzothiazin-4-one

C15H11NOS2 — CID 155188017

IUPAC2-benzylsulfanyl-3,1-benzothiazin-4-one
SMILESO=c1sc(SCc2ccccc2)nc2ccccc12
InChIInChI=1S/C15H11NOS2/c17-14-12-8-4-5-9-13(12)16-15(19-14)18-10-11-6-2-1-3-7-11/h1-9H,10H2
InChIKeyIYGHMCFXJOIICG-UHFFFAOYSA-N
MW285.39 g/mol
LogP3.95
Rot. Bonds3

About 2-benzylsulfanyl-3,1-benzothiazin-4-one

2-benzylsulfanyl-3,1-benzothiazin-4-one (PubChem CID 155188017) has the molecular formula C15H11NOS2 and a molecular weight of 285.39 g/mol. Its IUPAC name is 2-benzylsulfanyl-3,1-benzothiazin-4-one.

Molecular Properties

Compound Name2-benzylsulfanyl-3,1-benzothiazin-4-one
PubChem CID155188017
Molecular FormulaC15H11NOS2
Molecular Weight285.39 g/mol
Exact Mass285.03
IUPAC Name2-benzylsulfanyl-3,1-benzothiazin-4-one
SMILESO=c1sc(SCc2ccccc2)nc2ccccc12
InChIInChI=1S/C15H11NOS2/c17-14-12-8-4-5-9-13(12)16-15(19-14)18-10-11-6-2-1-3-7-11/h1-9H,10H2
InChIKeyIYGHMCFXJOIICG-UHFFFAOYSA-N
XLogP3.95
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-3,1-benzothiazin-4-one?
The IUPAC name of 2-benzylsulfanyl-3,1-benzothiazin-4-one (CID 155188017) is 2-benzylsulfanyl-3,1-benzothiazin-4-one.
What is the SMILES notation for 2-benzylsulfanyl-3,1-benzothiazin-4-one?
The canonical SMILES for 2-benzylsulfanyl-3,1-benzothiazin-4-one is O=c1sc(SCc2ccccc2)nc2ccccc12.
What is the InChIKey of 2-benzylsulfanyl-3,1-benzothiazin-4-one?
The InChIKey is IYGHMCFXJOIICG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NOS2/c17-14-12-8-4-5-9-13(12)16-15(19-14)18-10-11-6-2-1-3-7-11/h1-9H,10H2.
What are the key properties of 2-benzylsulfanyl-3,1-benzothiazin-4-one?
2-benzylsulfanyl-3,1-benzothiazin-4-one has a molecular weight of 285.39 g/mol, XLogP of 3.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-3,1-benzothiazin-4-one is sourced from PubChem (CID 155188017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).