3-methyl-1H-benzo[f][2,1,3]benzothiadiazole

C11H10N2S — CID 57208382

IUPAC3-methyl-1H-benzo[f][2,1,3]benzothiadiazole
SMILESCN1SNc2cc3ccccc3cc21
InChIInChI=1S/C11H10N2S/c1-13-11-7-9-5-3-2-4-8(9)6-10(11)12-14-13/h2-7,12H,1H3
InChIKeyMTQVOCJHMHSOOT-UHFFFAOYSA-N
MW202.28 g/mol
LogP3.26
Rot. Bonds

About 3-methyl-1H-benzo[f][2,1,3]benzothiadiazole

3-methyl-1H-benzo[f][2,1,3]benzothiadiazole (PubChem CID 57208382) has the molecular formula C11H10N2S and a molecular weight of 202.28 g/mol. Its IUPAC name is 3-methyl-1H-benzo[f][2,1,3]benzothiadiazole.

Molecular Properties

Compound Name3-methyl-1H-benzo[f][2,1,3]benzothiadiazole
PubChem CID57208382
Molecular FormulaC11H10N2S
Molecular Weight202.28 g/mol
Exact Mass202.06
IUPAC Name3-methyl-1H-benzo[f][2,1,3]benzothiadiazole
SMILESCN1SNc2cc3ccccc3cc21
InChIInChI=1S/C11H10N2S/c1-13-11-7-9-5-3-2-4-8(9)6-10(11)12-14-13/h2-7,12H,1H3
InChIKeyMTQVOCJHMHSOOT-UHFFFAOYSA-N
XLogP3.26
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.28
LogP ≤ 53.26
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 3-methyl-1H-benzo[f][2,1,3]benzothiadiazole?
The IUPAC name of 3-methyl-1H-benzo[f][2,1,3]benzothiadiazole (CID 57208382) is 3-methyl-1H-benzo[f][2,1,3]benzothiadiazole.
What is the SMILES notation for 3-methyl-1H-benzo[f][2,1,3]benzothiadiazole?
The canonical SMILES for 3-methyl-1H-benzo[f][2,1,3]benzothiadiazole is CN1SNc2cc3ccccc3cc21.
What is the InChIKey of 3-methyl-1H-benzo[f][2,1,3]benzothiadiazole?
The InChIKey is MTQVOCJHMHSOOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2S/c1-13-11-7-9-5-3-2-4-8(9)6-10(11)12-14-13/h2-7,12H,1H3.
What are the key properties of 3-methyl-1H-benzo[f][2,1,3]benzothiadiazole?
3-methyl-1H-benzo[f][2,1,3]benzothiadiazole has a molecular weight of 202.28 g/mol, XLogP of 3.26, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1H-benzo[f][2,1,3]benzothiadiazole is sourced from PubChem (CID 57208382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).