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

C8H8F2N2S — CID 144670641

IUPAC5,6-difluoro-4,7-dimethyl-1,7a-dihydro-2,1,3-benzothiadiazole
SMILESCC1=C(F)C(F)=C(C)C2NSN=C12
InChIInChI=1S/C8H8F2N2S/c1-3-5(9)6(10)4(2)8-7(3)11-13-12-8/h7,11H,1-2H3
InChIKeyDUBNBLNIDGTFTP-UHFFFAOYSA-N
MW202.23 g/mol
LogP2.46
Rot. Bonds

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

5,6-difluoro-4,7-dimethyl-1,7a-dihydro-2,1,3-benzothiadiazole (PubChem CID 144670641) has the molecular formula C8H8F2N2S and a molecular weight of 202.23 g/mol. Its IUPAC name is 5,6-difluoro-4,7-dimethyl-1,7a-dihydro-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name5,6-difluoro-4,7-dimethyl-1,7a-dihydro-2,1,3-benzothiadiazole
PubChem CID144670641
Molecular FormulaC8H8F2N2S
Molecular Weight202.23 g/mol
Exact Mass202.04
IUPAC Name5,6-difluoro-4,7-dimethyl-1,7a-dihydro-2,1,3-benzothiadiazole
SMILESCC1=C(F)C(F)=C(C)C2NSN=C12
InChIInChI=1S/C8H8F2N2S/c1-3-5(9)6(10)4(2)8-7(3)11-13-12-8/h7,11H,1-2H3
InChIKeyDUBNBLNIDGTFTP-UHFFFAOYSA-N
XLogP2.46
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.23
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,6-difluoro-4,7-dimethyl-1,7a-dihydro-2,1,3-benzothiadiazole?
The IUPAC name of 5,6-difluoro-4,7-dimethyl-1,7a-dihydro-2,1,3-benzothiadiazole (CID 144670641) is 5,6-difluoro-4,7-dimethyl-1,7a-dihydro-2,1,3-benzothiadiazole.
What is the SMILES notation for 5,6-difluoro-4,7-dimethyl-1,7a-dihydro-2,1,3-benzothiadiazole?
The canonical SMILES for 5,6-difluoro-4,7-dimethyl-1,7a-dihydro-2,1,3-benzothiadiazole is CC1=C(F)C(F)=C(C)C2NSN=C12.
What is the InChIKey of 5,6-difluoro-4,7-dimethyl-1,7a-dihydro-2,1,3-benzothiadiazole?
The InChIKey is DUBNBLNIDGTFTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F2N2S/c1-3-5(9)6(10)4(2)8-7(3)11-13-12-8/h7,11H,1-2H3.
What are the key properties of 5,6-difluoro-4,7-dimethyl-1,7a-dihydro-2,1,3-benzothiadiazole?
5,6-difluoro-4,7-dimethyl-1,7a-dihydro-2,1,3-benzothiadiazole has a molecular weight of 202.23 g/mol, XLogP of 2.46, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-difluoro-4,7-dimethyl-1,7a-dihydro-2,1,3-benzothiadiazole is sourced from PubChem (CID 144670641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).