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

C16H15NO2S2 — CID 1490964

IUPAC3-[(3-methylphenyl)methylsulfanyl]-4H-1lambda6,4-benzothiazine 1,1-dioxide
SMILESCc1cccc(CSC2=CS(=O)(=O)c3ccccc3N2)c1
InChIInChI=1S/C16H15NO2S2/c1-12-5-4-6-13(9-12)10-20-16-11-21(18,19)15-8-3-2-7-14(15)17-16/h2-9,11,17H,10H2,1H3
InChIKeyQZJIWOVUYKHSIM-UHFFFAOYSA-N
MW317.44 g/mol
LogP3.93
Rot. Bonds3

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

3-[(3-methylphenyl)methylsulfanyl]-4H-1lambda6,4-benzothiazine 1,1-dioxide (PubChem CID 1490964) has the molecular formula C16H15NO2S2 and a molecular weight of 317.44 g/mol. Its IUPAC name is 3-[(3-methylphenyl)methylsulfanyl]-4H-1lambda6,4-benzothiazine 1,1-dioxide.

Molecular Properties

Compound Name3-[(3-methylphenyl)methylsulfanyl]-4H-1lambda6,4-benzothiazine 1,1-dioxide
PubChem CID1490964
Molecular FormulaC16H15NO2S2
Molecular Weight317.44 g/mol
Exact Mass317.05
IUPAC Name3-[(3-methylphenyl)methylsulfanyl]-4H-1lambda6,4-benzothiazine 1,1-dioxide
SMILESCc1cccc(CSC2=CS(=O)(=O)c3ccccc3N2)c1
InChIInChI=1S/C16H15NO2S2/c1-12-5-4-6-13(9-12)10-20-16-11-21(18,19)15-8-3-2-7-14(15)17-16/h2-9,11,17H,10H2,1H3
InChIKeyQZJIWOVUYKHSIM-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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methylphenyl)methylsulfanyl]-4H-1lambda6,4-benzothiazine 1,1-dioxide?
The IUPAC name of 3-[(3-methylphenyl)methylsulfanyl]-4H-1lambda6,4-benzothiazine 1,1-dioxide (CID 1490964) is 3-[(3-methylphenyl)methylsulfanyl]-4H-1lambda6,4-benzothiazine 1,1-dioxide.
What is the SMILES notation for 3-[(3-methylphenyl)methylsulfanyl]-4H-1lambda6,4-benzothiazine 1,1-dioxide?
The canonical SMILES for 3-[(3-methylphenyl)methylsulfanyl]-4H-1lambda6,4-benzothiazine 1,1-dioxide is Cc1cccc(CSC2=CS(=O)(=O)c3ccccc3N2)c1.
What is the InChIKey of 3-[(3-methylphenyl)methylsulfanyl]-4H-1lambda6,4-benzothiazine 1,1-dioxide?
The InChIKey is QZJIWOVUYKHSIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO2S2/c1-12-5-4-6-13(9-12)10-20-16-11-21(18,19)15-8-3-2-7-14(15)17-16/h2-9,11,17H,10H2,1H3.
What are the key properties of 3-[(3-methylphenyl)methylsulfanyl]-4H-1lambda6,4-benzothiazine 1,1-dioxide?
3-[(3-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-[(3-methylphenyl)methylsulfanyl]-4H-1lambda6,4-benzothiazine 1,1-dioxide is sourced from PubChem (CID 1490964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).