5-(2-methylphenyl)sulfanyl-2,1,3-benzothiadiazole

C13H10N2S2 — CID 158697635

IUPAC5-(2-methylphenyl)sulfanyl-2,1,3-benzothiadiazole
SMILESCc1ccccc1Sc1ccc2nsnc2c1
InChIInChI=1S/C13H10N2S2/c1-9-4-2-3-5-13(9)16-10-6-7-11-12(8-10)15-17-14-11/h2-8H,1H3
InChIKeyIHDJTGOFCYNLOM-UHFFFAOYSA-N
MW258.37 g/mol
LogP4.15
Rot. Bonds2

About 5-(2-methylphenyl)sulfanyl-2,1,3-benzothiadiazole

5-(2-methylphenyl)sulfanyl-2,1,3-benzothiadiazole (PubChem CID 158697635) has the molecular formula C13H10N2S2 and a molecular weight of 258.37 g/mol. Its IUPAC name is 5-(2-methylphenyl)sulfanyl-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name5-(2-methylphenyl)sulfanyl-2,1,3-benzothiadiazole
PubChem CID158697635
Molecular FormulaC13H10N2S2
Molecular Weight258.37 g/mol
Exact Mass258.03
IUPAC Name5-(2-methylphenyl)sulfanyl-2,1,3-benzothiadiazole
SMILESCc1ccccc1Sc1ccc2nsnc2c1
InChIInChI=1S/C13H10N2S2/c1-9-4-2-3-5-13(9)16-10-6-7-11-12(8-10)15-17-14-11/h2-8H,1H3
InChIKeyIHDJTGOFCYNLOM-UHFFFAOYSA-N
XLogP4.15
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.37
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N4-[1-methyl-1-(4-methylphenyl)-1-oxo-lambda~6~-sulfanylidene]-2,1,3-benzothiadiazole-4-sulfonamide
CID 2821448
5-(4-Fluorophenyl)sulfanyl-2,1,3-benzothiadiazole
CID 158170091
4-(1-Benzothiophen-2-yl)-2,1,3-benzothiadiazole
CID 134969499
2-(2,1,3-Benzothiadiazol-5-ylsulfanyl)aniline
CID 158064802
4-(2,1,3-Benzothiadiazol-5-ylsulfanyl)aniline
CID 160056959
5-(4-Methylphenyl)sulfanyl-2,1,3-benzothiadiazole
CID 160187458
5-Phenylsulfanyl-2,1,3-benzothiadiazole
CID 160589447
5-Benzylsulfanyl-2,1,3-benzothiadiazole
CID 161635826
N-(2,1,3-benzothiadiazol-5-ylsulfanyl)-4-(trifluoromethyl)aniline
CID 142848085
5-(4-Methylsulfanylphenyl)sulfanyl-2,1,3-benzothiadiazole
CID 166444835
5-Naphthalen-2-ylsulfanyl-2,1,3-benzothiadiazole
CID 166444836
5-(2,6-Dimethylphenyl)sulfanyl-2,1,3-benzothiadiazole
CID 166445008

Frequently Asked Questions

What is the IUPAC name of 5-(2-methylphenyl)sulfanyl-2,1,3-benzothiadiazole?
The IUPAC name of 5-(2-methylphenyl)sulfanyl-2,1,3-benzothiadiazole (CID 158697635) is 5-(2-methylphenyl)sulfanyl-2,1,3-benzothiadiazole.
What is the SMILES notation for 5-(2-methylphenyl)sulfanyl-2,1,3-benzothiadiazole?
The canonical SMILES for 5-(2-methylphenyl)sulfanyl-2,1,3-benzothiadiazole is Cc1ccccc1Sc1ccc2nsnc2c1.
What is the InChIKey of 5-(2-methylphenyl)sulfanyl-2,1,3-benzothiadiazole?
The InChIKey is IHDJTGOFCYNLOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2S2/c1-9-4-2-3-5-13(9)16-10-6-7-11-12(8-10)15-17-14-11/h2-8H,1H3.
What are the key properties of 5-(2-methylphenyl)sulfanyl-2,1,3-benzothiadiazole?
5-(2-methylphenyl)sulfanyl-2,1,3-benzothiadiazole has a molecular weight of 258.37 g/mol, XLogP of 4.15, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylphenyl)sulfanyl-2,1,3-benzothiadiazole is sourced from PubChem (CID 158697635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).