3-butylsulfanyl-7-methoxy-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide

C12H16N2O3S2 — CID 82213681

IUPAC3-butylsulfanyl-7-methoxy-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESCCCCSC1=NS(=O)(=O)c2cc(OC)ccc2N1
InChIInChI=1S/C12H16N2O3S2/c1-3-4-7-18-12-13-10-6-5-9(17-2)8-11(10)19(15,16)14-12/h5-6,8H,3-4,7H2,1-2H3,(H,13,14)
InChIKeyWOFXNXPCRWKOLQ-UHFFFAOYSA-N
MW300.41 g/mol
LogP2.70
Rot. Bonds4

About 3-butylsulfanyl-7-methoxy-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide

3-butylsulfanyl-7-methoxy-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide (PubChem CID 82213681) has the molecular formula C12H16N2O3S2 and a molecular weight of 300.41 g/mol. Its IUPAC name is 3-butylsulfanyl-7-methoxy-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide.

Molecular Properties

Compound Name3-butylsulfanyl-7-methoxy-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
PubChem CID82213681
Molecular FormulaC12H16N2O3S2
Molecular Weight300.41 g/mol
Exact Mass300.06
IUPAC Name3-butylsulfanyl-7-methoxy-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESCCCCSC1=NS(=O)(=O)c2cc(OC)ccc2N1
InChIInChI=1S/C12H16N2O3S2/c1-3-4-7-18-12-13-10-6-5-9(17-2)8-11(10)19(15,16)14-12/h5-6,8H,3-4,7H2,1-2H3,(H,13,14)
InChIKeyWOFXNXPCRWKOLQ-UHFFFAOYSA-N
XLogP2.70
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.41
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-ethoxy-3-pentylsulfanyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 82213688
3-[(6-methoxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]propanoic acid
CID 23275557
7-ethyl-3-(methoxymethylsulfanyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 82213756
3-[(7-chloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]propan-1-ol
CID 94948869
3-(2,2-dimethoxyethylsulfanyl)-7-methyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 94948865
7-ethyl-3-(3-methylbutylsulfanyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 94948248
7-butyl-3-methylsulfanyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 82213725
3-butylsulfanyl-6,8-dimethyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 82213685
3-(2,2-dimethoxyethylsulfanyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 82213817
7-fluoro-3-prop-2-ynylsulfanyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 82213848
ethyl 2-(6-methoxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)acetate
CID 91148825
N,N-dimethyl-3-(2-methylprop-2-enylsulfanyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-amine
CID 94948858

Frequently Asked Questions

What is the IUPAC name of 3-butylsulfanyl-7-methoxy-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The IUPAC name of 3-butylsulfanyl-7-methoxy-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide (CID 82213681) is 3-butylsulfanyl-7-methoxy-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide.
What is the SMILES notation for 3-butylsulfanyl-7-methoxy-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The canonical SMILES for 3-butylsulfanyl-7-methoxy-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide is CCCCSC1=NS(=O)(=O)c2cc(OC)ccc2N1.
What is the InChIKey of 3-butylsulfanyl-7-methoxy-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The InChIKey is WOFXNXPCRWKOLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S2/c1-3-4-7-18-12-13-10-6-5-9(17-2)8-11(10)19(15,16)14-12/h5-6,8H,3-4,7H2,1-2H3,(H,13,14).
What are the key properties of 3-butylsulfanyl-7-methoxy-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
3-butylsulfanyl-7-methoxy-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide has a molecular weight of 300.41 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butylsulfanyl-7-methoxy-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide is sourced from PubChem (CID 82213681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).