6,6-dimethyl-5,7-dihydro-4H-1,2,3-benzothiadiazole

C8H12N2S — CID 157042155

IUPAC6,6-dimethyl-5,7-dihydro-4H-1,2,3-benzothiadiazole
SMILESCC1(C)CCc2nnsc2C1
InChIInChI=1S/C8H12N2S/c1-8(2)4-3-6-7(5-8)11-10-9-6/h3-5H2,1-2H3
InChIKeyBRSXMQJVLUFMBT-UHFFFAOYSA-N
MW168.26 g/mol
LogP2.05
Rot. Bonds

About 6,6-dimethyl-5,7-dihydro-4H-1,2,3-benzothiadiazole

6,6-dimethyl-5,7-dihydro-4H-1,2,3-benzothiadiazole (PubChem CID 157042155) has the molecular formula C8H12N2S and a molecular weight of 168.26 g/mol. Its IUPAC name is 6,6-dimethyl-5,7-dihydro-4H-1,2,3-benzothiadiazole.

Molecular Properties

Compound Name6,6-dimethyl-5,7-dihydro-4H-1,2,3-benzothiadiazole
PubChem CID157042155
Molecular FormulaC8H12N2S
Molecular Weight168.26 g/mol
Exact Mass168.07
IUPAC Name6,6-dimethyl-5,7-dihydro-4H-1,2,3-benzothiadiazole
SMILESCC1(C)CCc2nnsc2C1
InChIInChI=1S/C8H12N2S/c1-8(2)4-3-6-7(5-8)11-10-9-6/h3-5H2,1-2H3
InChIKeyBRSXMQJVLUFMBT-UHFFFAOYSA-N
XLogP2.05
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.26
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-5,7-dihydro-4H-1,2,3-benzothiadiazole?
The IUPAC name of 6,6-dimethyl-5,7-dihydro-4H-1,2,3-benzothiadiazole (CID 157042155) is 6,6-dimethyl-5,7-dihydro-4H-1,2,3-benzothiadiazole.
What is the SMILES notation for 6,6-dimethyl-5,7-dihydro-4H-1,2,3-benzothiadiazole?
The canonical SMILES for 6,6-dimethyl-5,7-dihydro-4H-1,2,3-benzothiadiazole is CC1(C)CCc2nnsc2C1.
What is the InChIKey of 6,6-dimethyl-5,7-dihydro-4H-1,2,3-benzothiadiazole?
The InChIKey is BRSXMQJVLUFMBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2S/c1-8(2)4-3-6-7(5-8)11-10-9-6/h3-5H2,1-2H3.
What are the key properties of 6,6-dimethyl-5,7-dihydro-4H-1,2,3-benzothiadiazole?
6,6-dimethyl-5,7-dihydro-4H-1,2,3-benzothiadiazole has a molecular weight of 168.26 g/mol, XLogP of 2.05, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-5,7-dihydro-4H-1,2,3-benzothiadiazole is sourced from PubChem (CID 157042155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).