5-methylsulfanyl-2,1,3-benzothiadiazole

C7H6N2S2 — CID 123344586

IUPAC5-methylsulfanyl-2,1,3-benzothiadiazole
SMILESCSc1ccc2nsnc2c1
InChIInChI=1S/C7H6N2S2/c1-10-5-2-3-6-7(4-5)9-11-8-6/h2-4H,1H3
InChIKeyCREUTGNIDNBRIN-UHFFFAOYSA-N
MW182.27 g/mol
LogP2.41
Rot. Bonds1

About 5-methylsulfanyl-2,1,3-benzothiadiazole

5-methylsulfanyl-2,1,3-benzothiadiazole (PubChem CID 123344586) has the molecular formula C7H6N2S2 and a molecular weight of 182.27 g/mol. Its IUPAC name is 5-methylsulfanyl-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name5-methylsulfanyl-2,1,3-benzothiadiazole
PubChem CID123344586
Molecular FormulaC7H6N2S2
Molecular Weight182.27 g/mol
Exact Mass182.00
IUPAC Name5-methylsulfanyl-2,1,3-benzothiadiazole
SMILESCSc1ccc2nsnc2c1
InChIInChI=1S/C7H6N2S2/c1-10-5-2-3-6-7(4-5)9-11-8-6/h2-4H,1H3
InChIKeyCREUTGNIDNBRIN-UHFFFAOYSA-N
XLogP2.41
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.27
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-methylsulfanyl-2,1,3-benzothiadiazole?
The IUPAC name of 5-methylsulfanyl-2,1,3-benzothiadiazole (CID 123344586) is 5-methylsulfanyl-2,1,3-benzothiadiazole.
What is the SMILES notation for 5-methylsulfanyl-2,1,3-benzothiadiazole?
The canonical SMILES for 5-methylsulfanyl-2,1,3-benzothiadiazole is CSc1ccc2nsnc2c1.
What is the InChIKey of 5-methylsulfanyl-2,1,3-benzothiadiazole?
The InChIKey is CREUTGNIDNBRIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N2S2/c1-10-5-2-3-6-7(4-5)9-11-8-6/h2-4H,1H3.
What are the key properties of 5-methylsulfanyl-2,1,3-benzothiadiazole?
5-methylsulfanyl-2,1,3-benzothiadiazole has a molecular weight of 182.27 g/mol, XLogP of 2.41, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfanyl-2,1,3-benzothiadiazole is sourced from PubChem (CID 123344586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).