3-butylsulfanyl-6,8-dimethyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide

C13H18N2O2S2 — CID 82213685

IUPAC3-butylsulfanyl-6,8-dimethyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESCCCCSC1=NS(=O)(=O)c2c(C)cc(C)cc2N1
InChIInChI=1S/C13H18N2O2S2/c1-4-5-6-18-13-14-11-8-9(2)7-10(3)12(11)19(16,17)15-13/h7-8H,4-6H2,1-3H3,(H,14,15)
InChIKeyYIVOAHDNRORZJO-UHFFFAOYSA-N
MW298.43 g/mol
LogP3.31
Rot. Bonds3

About 3-butylsulfanyl-6,8-dimethyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide

3-butylsulfanyl-6,8-dimethyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide (PubChem CID 82213685) has the molecular formula C13H18N2O2S2 and a molecular weight of 298.43 g/mol. Its IUPAC name is 3-butylsulfanyl-6,8-dimethyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide.

Molecular Properties

Compound Name3-butylsulfanyl-6,8-dimethyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
PubChem CID82213685
Molecular FormulaC13H18N2O2S2
Molecular Weight298.43 g/mol
Exact Mass298.08
IUPAC Name3-butylsulfanyl-6,8-dimethyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESCCCCSC1=NS(=O)(=O)c2c(C)cc(C)cc2N1
InChIInChI=1S/C13H18N2O2S2/c1-4-5-6-18-13-14-11-8-9(2)7-10(3)12(11)19(16,17)15-13/h7-8H,4-6H2,1-3H3,(H,14,15)
InChIKeyYIVOAHDNRORZJO-UHFFFAOYSA-N
XLogP3.31
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-butylsulfanyl-6,8-dimethyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The IUPAC name of 3-butylsulfanyl-6,8-dimethyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide (CID 82213685) is 3-butylsulfanyl-6,8-dimethyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide.
What is the SMILES notation for 3-butylsulfanyl-6,8-dimethyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The canonical SMILES for 3-butylsulfanyl-6,8-dimethyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide is CCCCSC1=NS(=O)(=O)c2c(C)cc(C)cc2N1.
What is the InChIKey of 3-butylsulfanyl-6,8-dimethyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The InChIKey is YIVOAHDNRORZJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S2/c1-4-5-6-18-13-14-11-8-9(2)7-10(3)12(11)19(16,17)15-13/h7-8H,4-6H2,1-3H3,(H,14,15).
What are the key properties of 3-butylsulfanyl-6,8-dimethyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
3-butylsulfanyl-6,8-dimethyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide has a molecular weight of 298.43 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butylsulfanyl-6,8-dimethyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide is sourced from PubChem (CID 82213685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).