4-butyl-3-butylsulfanyl-1λ6,2,4-benzothiadiazine 1,1-dioxide

C15H22N2O2S2 — CID 22588991

IUPAC4-butyl-3-butylsulfanyl-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESCCCCSC1=NS(=O)(=O)c2ccccc2N1CCCC
InChIInChI=1S/C15H22N2O2S2/c1-3-5-11-17-13-9-7-8-10-14(13)21(18,19)16-15(17)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3
InChIKeyOGJRJGJCVUTMRT-UHFFFAOYSA-N
MW326.49 g/mol
LogP3.88
Rot. Bonds6

About 4-butyl-3-butylsulfanyl-1λ6,2,4-benzothiadiazine 1,1-dioxide

4-butyl-3-butylsulfanyl-1λ6,2,4-benzothiadiazine 1,1-dioxide (PubChem CID 22588991) has the molecular formula C15H22N2O2S2 and a molecular weight of 326.49 g/mol. Its IUPAC name is 4-butyl-3-butylsulfanyl-1λ6,2,4-benzothiadiazine 1,1-dioxide.

Molecular Properties

Compound Name4-butyl-3-butylsulfanyl-1λ6,2,4-benzothiadiazine 1,1-dioxide
PubChem CID22588991
Molecular FormulaC15H22N2O2S2
Molecular Weight326.49 g/mol
Exact Mass326.11
IUPAC Name4-butyl-3-butylsulfanyl-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESCCCCSC1=NS(=O)(=O)c2ccccc2N1CCCC
InChIInChI=1S/C15H22N2O2S2/c1-3-5-11-17-13-9-7-8-10-14(13)21(18,19)16-15(17)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3
InChIKeyOGJRJGJCVUTMRT-UHFFFAOYSA-N
XLogP3.88
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.49
LogP ≤ 53.88
H-Bond Donors ≤ 50
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 4-butyl-3-butylsulfanyl-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The IUPAC name of 4-butyl-3-butylsulfanyl-1λ6,2,4-benzothiadiazine 1,1-dioxide (CID 22588991) is 4-butyl-3-butylsulfanyl-1λ6,2,4-benzothiadiazine 1,1-dioxide.
What is the SMILES notation for 4-butyl-3-butylsulfanyl-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The canonical SMILES for 4-butyl-3-butylsulfanyl-1λ6,2,4-benzothiadiazine 1,1-dioxide is CCCCSC1=NS(=O)(=O)c2ccccc2N1CCCC.
What is the InChIKey of 4-butyl-3-butylsulfanyl-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The InChIKey is OGJRJGJCVUTMRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2S2/c1-3-5-11-17-13-9-7-8-10-14(13)21(18,19)16-15(17)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3.
What are the key properties of 4-butyl-3-butylsulfanyl-1λ6,2,4-benzothiadiazine 1,1-dioxide?
4-butyl-3-butylsulfanyl-1λ6,2,4-benzothiadiazine 1,1-dioxide has a molecular weight of 326.49 g/mol, XLogP of 3.88, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-3-butylsulfanyl-1λ6,2,4-benzothiadiazine 1,1-dioxide is sourced from PubChem (CID 22588991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).