3-[(4-methylphenyl)methylsulfanyl]-4H-1lambda6,4-benzothiazine 1,1-dioxide

C16H15NO2S2 — CID 1490970

IUPAC3-[(4-methylphenyl)methylsulfanyl]-4H-1lambda6,4-benzothiazine 1,1-dioxide
SMILESCc1ccc(CSC2=CS(=O)(=O)c3ccccc3N2)cc1
InChIInChI=1S/C16H15NO2S2/c1-12-6-8-13(9-7-12)10-20-16-11-21(18,19)15-5-3-2-4-14(15)17-16/h2-9,11,17H,10H2,1H3
InChIKeyGLZSVRIOJAUTED-UHFFFAOYSA-N
MW317.44 g/mol
LogP3.93
Rot. Bonds3

About 3-[(4-methylphenyl)methylsulfanyl]-4H-1lambda6,4-benzothiazine 1,1-dioxide

3-[(4-methylphenyl)methylsulfanyl]-4H-1lambda6,4-benzothiazine 1,1-dioxide (PubChem CID 1490970) has the molecular formula C16H15NO2S2 and a molecular weight of 317.44 g/mol. Its IUPAC name is 3-[(4-methylphenyl)methylsulfanyl]-4H-1lambda6,4-benzothiazine 1,1-dioxide.

Molecular Properties

Compound Name3-[(4-methylphenyl)methylsulfanyl]-4H-1lambda6,4-benzothiazine 1,1-dioxide
PubChem CID1490970
Molecular FormulaC16H15NO2S2
Molecular Weight317.44 g/mol
Exact Mass317.05
IUPAC Name3-[(4-methylphenyl)methylsulfanyl]-4H-1lambda6,4-benzothiazine 1,1-dioxide
SMILESCc1ccc(CSC2=CS(=O)(=O)c3ccccc3N2)cc1
InChIInChI=1S/C16H15NO2S2/c1-12-6-8-13(9-7-12)10-20-16-11-21(18,19)15-5-3-2-4-14(15)17-16/h2-9,11,17H,10H2,1H3
InChIKeyGLZSVRIOJAUTED-UHFFFAOYSA-N
XLogP3.93
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.44
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylphenyl)methylsulfanyl]-4H-1lambda6,4-benzothiazine 1,1-dioxide?
The IUPAC name of 3-[(4-methylphenyl)methylsulfanyl]-4H-1lambda6,4-benzothiazine 1,1-dioxide (CID 1490970) is 3-[(4-methylphenyl)methylsulfanyl]-4H-1lambda6,4-benzothiazine 1,1-dioxide.
What is the SMILES notation for 3-[(4-methylphenyl)methylsulfanyl]-4H-1lambda6,4-benzothiazine 1,1-dioxide?
The canonical SMILES for 3-[(4-methylphenyl)methylsulfanyl]-4H-1lambda6,4-benzothiazine 1,1-dioxide is Cc1ccc(CSC2=CS(=O)(=O)c3ccccc3N2)cc1.
What is the InChIKey of 3-[(4-methylphenyl)methylsulfanyl]-4H-1lambda6,4-benzothiazine 1,1-dioxide?
The InChIKey is GLZSVRIOJAUTED-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO2S2/c1-12-6-8-13(9-7-12)10-20-16-11-21(18,19)15-5-3-2-4-14(15)17-16/h2-9,11,17H,10H2,1H3.
What are the key properties of 3-[(4-methylphenyl)methylsulfanyl]-4H-1lambda6,4-benzothiazine 1,1-dioxide?
3-[(4-methylphenyl)methylsulfanyl]-4H-1lambda6,4-benzothiazine 1,1-dioxide has a molecular weight of 317.44 g/mol, XLogP of 3.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylphenyl)methylsulfanyl]-4H-1lambda6,4-benzothiazine 1,1-dioxide is sourced from PubChem (CID 1490970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).