3-[(4-methylphenyl)methylsulfanyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide

C15H14N2O2S2 — CID 18580063

IUPAC3-[(4-methylphenyl)methylsulfanyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESCc1ccc(CSC2=NS(=O)(=O)c3ccccc3N2)cc1
InChIInChI=1S/C15H14N2O2S2/c1-11-6-8-12(9-7-11)10-20-15-16-13-4-2-3-5-14(13)21(18,19)17-15/h2-9H,10H2,1H3,(H,16,17)
InChIKeyLMBDQNRGSDVYIA-UHFFFAOYSA-N
MW318.42 g/mol
LogP3.40
Rot. Bonds2

About 3-[(4-methylphenyl)methylsulfanyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide

3-[(4-methylphenyl)methylsulfanyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide (PubChem CID 18580063) has the molecular formula C15H14N2O2S2 and a molecular weight of 318.42 g/mol. Its IUPAC name is 3-[(4-methylphenyl)methylsulfanyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide.

Molecular Properties

Compound Name3-[(4-methylphenyl)methylsulfanyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
PubChem CID18580063
Molecular FormulaC15H14N2O2S2
Molecular Weight318.42 g/mol
Exact Mass318.05
IUPAC Name3-[(4-methylphenyl)methylsulfanyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESCc1ccc(CSC2=NS(=O)(=O)c3ccccc3N2)cc1
InChIInChI=1S/C15H14N2O2S2/c1-11-6-8-12(9-7-11)10-20-15-16-13-4-2-3-5-14(13)21(18,19)17-15/h2-9H,10H2,1H3,(H,16,17)
InChIKeyLMBDQNRGSDVYIA-UHFFFAOYSA-N
XLogP3.40
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 53.40
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-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The IUPAC name of 3-[(4-methylphenyl)methylsulfanyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide (CID 18580063) is 3-[(4-methylphenyl)methylsulfanyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide.
What is the SMILES notation for 3-[(4-methylphenyl)methylsulfanyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The canonical SMILES for 3-[(4-methylphenyl)methylsulfanyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide is Cc1ccc(CSC2=NS(=O)(=O)c3ccccc3N2)cc1.
What is the InChIKey of 3-[(4-methylphenyl)methylsulfanyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The InChIKey is LMBDQNRGSDVYIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O2S2/c1-11-6-8-12(9-7-11)10-20-15-16-13-4-2-3-5-14(13)21(18,19)17-15/h2-9H,10H2,1H3,(H,16,17).
What are the key properties of 3-[(4-methylphenyl)methylsulfanyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
3-[(4-methylphenyl)methylsulfanyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide has a molecular weight of 318.42 g/mol, XLogP of 3.40, 2 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-1λ6,2,4-benzothiadiazine 1,1-dioxide is sourced from PubChem (CID 18580063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).