3-propan-2-ylsulfanyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide

C10H12N2O2S2 — CID 53238813

IUPAC3-propan-2-ylsulfanyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESCC(C)SC1=NS(=O)(=O)c2ccccc2N1
InChIInChI=1S/C10H12N2O2S2/c1-7(2)15-10-11-8-5-3-4-6-9(8)16(13,14)12-10/h3-7H,1-2H3,(H,11,12)
InChIKeyBMRNQDCNIAFVCR-UHFFFAOYSA-N
MW256.35 g/mol
LogP2.30
Rot. Bonds1

About 3-propan-2-ylsulfanyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide

3-propan-2-ylsulfanyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide (PubChem CID 53238813) has the molecular formula C10H12N2O2S2 and a molecular weight of 256.35 g/mol. Its IUPAC name is 3-propan-2-ylsulfanyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide.

Molecular Properties

Compound Name3-propan-2-ylsulfanyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
PubChem CID53238813
Molecular FormulaC10H12N2O2S2
Molecular Weight256.35 g/mol
Exact Mass256.03
IUPAC Name3-propan-2-ylsulfanyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESCC(C)SC1=NS(=O)(=O)c2ccccc2N1
InChIInChI=1S/C10H12N2O2S2/c1-7(2)15-10-11-8-5-3-4-6-9(8)16(13,14)12-10/h3-7H,1-2H3,(H,11,12)
InChIKeyBMRNQDCNIAFVCR-UHFFFAOYSA-N
XLogP2.30
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-propan-2-ylsulfanyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The IUPAC name of 3-propan-2-ylsulfanyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide (CID 53238813) is 3-propan-2-ylsulfanyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide.
What is the SMILES notation for 3-propan-2-ylsulfanyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The canonical SMILES for 3-propan-2-ylsulfanyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide is CC(C)SC1=NS(=O)(=O)c2ccccc2N1.
What is the InChIKey of 3-propan-2-ylsulfanyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The InChIKey is BMRNQDCNIAFVCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O2S2/c1-7(2)15-10-11-8-5-3-4-6-9(8)16(13,14)12-10/h3-7H,1-2H3,(H,11,12).
What are the key properties of 3-propan-2-ylsulfanyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
3-propan-2-ylsulfanyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide has a molecular weight of 256.35 g/mol, XLogP of 2.30, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-ylsulfanyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide is sourced from PubChem (CID 53238813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).