5,6-difluoro-4-iodo-7-methyl-2,1,3-benzothiadiazole

C7H3F2IN2S — CID 126670543

IUPAC5,6-difluoro-4-iodo-7-methyl-2,1,3-benzothiadiazole
SMILESCc1c(F)c(F)c(I)c2nsnc12
InChIInChI=1S/C7H3F2IN2S/c1-2-3(8)4(9)5(10)7-6(2)11-13-12-7/h1H3
InChIKeyRHOZJYCIJALZRW-UHFFFAOYSA-N
MW312.08 g/mol
LogP2.88
Rot. Bonds

About 5,6-difluoro-4-iodo-7-methyl-2,1,3-benzothiadiazole

5,6-difluoro-4-iodo-7-methyl-2,1,3-benzothiadiazole (PubChem CID 126670543) has the molecular formula C7H3F2IN2S and a molecular weight of 312.08 g/mol. Its IUPAC name is 5,6-difluoro-4-iodo-7-methyl-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name5,6-difluoro-4-iodo-7-methyl-2,1,3-benzothiadiazole
PubChem CID126670543
Molecular FormulaC7H3F2IN2S
Molecular Weight312.08 g/mol
Exact Mass311.90
IUPAC Name5,6-difluoro-4-iodo-7-methyl-2,1,3-benzothiadiazole
SMILESCc1c(F)c(F)c(I)c2nsnc12
InChIInChI=1S/C7H3F2IN2S/c1-2-3(8)4(9)5(10)7-6(2)11-13-12-7/h1H3
InChIKeyRHOZJYCIJALZRW-UHFFFAOYSA-N
XLogP2.88
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.08
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

5,6-difluoro-4,7-dimethyl-2,1,3-benzothiadiazole
CID 58037133
4-bromo-5,6-difluoro-7-methyl-2,1,3-benzothiadiazole
CID 91474988
5,6-difluoro-4-methyl-2,1,3-benzothiadiazole
CID 137399229
5,6-difluoro-4,7-dimethyl-2,1,3-benzoselenadiazole
CID 145364532
1,2-difluoro-3,4,6-triiodo-5-(2,3,5,6-tetrafluoro-4-methylphenyl)benzene
CID 146603757
4,5,6,7,8,9-hexafluorobenzo[g][2,1,3]benzothiadiazole
CID 134909937
5,6-difluoro-4,7-dimethyl-2,1,3-benzoxadiazole
CID 89398295
1,2,4,5-tetrafluoro-3,6-dimethylbenzene
CID 160870042
cesium 4,7-dimethyl-2,1,3-benzothiadiazole-5-carboxylate
CID 140605868
4,5,7-trifluoro-6-methoxy-2,1,3-benzothiadiazole
CID 132839309
7-bromo-4-iodo-5,6-bis(trifluoromethyl)-2,1,3-benzothiadiazole
CID 89399713
5,6-dimethylthieno[2,3-c][1,2,5]thiadiazole
CID 148966277

Frequently Asked Questions

What is the IUPAC name of 5,6-difluoro-4-iodo-7-methyl-2,1,3-benzothiadiazole?
The IUPAC name of 5,6-difluoro-4-iodo-7-methyl-2,1,3-benzothiadiazole (CID 126670543) is 5,6-difluoro-4-iodo-7-methyl-2,1,3-benzothiadiazole.
What is the SMILES notation for 5,6-difluoro-4-iodo-7-methyl-2,1,3-benzothiadiazole?
The canonical SMILES for 5,6-difluoro-4-iodo-7-methyl-2,1,3-benzothiadiazole is Cc1c(F)c(F)c(I)c2nsnc12.
What is the InChIKey of 5,6-difluoro-4-iodo-7-methyl-2,1,3-benzothiadiazole?
The InChIKey is RHOZJYCIJALZRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3F2IN2S/c1-2-3(8)4(9)5(10)7-6(2)11-13-12-7/h1H3.
What are the key properties of 5,6-difluoro-4-iodo-7-methyl-2,1,3-benzothiadiazole?
5,6-difluoro-4-iodo-7-methyl-2,1,3-benzothiadiazole has a molecular weight of 312.08 g/mol, XLogP of 2.88, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-difluoro-4-iodo-7-methyl-2,1,3-benzothiadiazole is sourced from PubChem (CID 126670543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).