5-(4-methylsulfanylphenyl)sulfanyl-2,1,3-benzothiadiazole

C13H10N2S3 — CID 166444835

IUPAC5-(4-methylsulfanylphenyl)sulfanyl-2,1,3-benzothiadiazole
SMILESCSc1ccc(Sc2ccc3nsnc3c2)cc1
InChIInChI=1S/C13H10N2S3/c1-16-9-2-4-10(5-3-9)17-11-6-7-12-13(8-11)15-18-14-12/h2-8H,1H3
InChIKeyNRGHBBVFHWZLRA-UHFFFAOYSA-N
MW290.44 g/mol
LogP4.56
Rot. Bonds3

About 5-(4-methylsulfanylphenyl)sulfanyl-2,1,3-benzothiadiazole

5-(4-methylsulfanylphenyl)sulfanyl-2,1,3-benzothiadiazole (PubChem CID 166444835) has the molecular formula C13H10N2S3 and a molecular weight of 290.44 g/mol. Its IUPAC name is 5-(4-methylsulfanylphenyl)sulfanyl-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name5-(4-methylsulfanylphenyl)sulfanyl-2,1,3-benzothiadiazole
PubChem CID166444835
Molecular FormulaC13H10N2S3
Molecular Weight290.44 g/mol
Exact Mass290.00
IUPAC Name5-(4-methylsulfanylphenyl)sulfanyl-2,1,3-benzothiadiazole
SMILESCSc1ccc(Sc2ccc3nsnc3c2)cc1
InChIInChI=1S/C13H10N2S3/c1-16-9-2-4-10(5-3-9)17-11-6-7-12-13(8-11)15-18-14-12/h2-8H,1H3
InChIKeyNRGHBBVFHWZLRA-UHFFFAOYSA-N
XLogP4.56
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.44
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methylsulfanylphenyl)sulfanyl-2,1,3-benzothiadiazole?
The IUPAC name of 5-(4-methylsulfanylphenyl)sulfanyl-2,1,3-benzothiadiazole (CID 166444835) is 5-(4-methylsulfanylphenyl)sulfanyl-2,1,3-benzothiadiazole.
What is the SMILES notation for 5-(4-methylsulfanylphenyl)sulfanyl-2,1,3-benzothiadiazole?
The canonical SMILES for 5-(4-methylsulfanylphenyl)sulfanyl-2,1,3-benzothiadiazole is CSc1ccc(Sc2ccc3nsnc3c2)cc1.
What is the InChIKey of 5-(4-methylsulfanylphenyl)sulfanyl-2,1,3-benzothiadiazole?
The InChIKey is NRGHBBVFHWZLRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2S3/c1-16-9-2-4-10(5-3-9)17-11-6-7-12-13(8-11)15-18-14-12/h2-8H,1H3.
What are the key properties of 5-(4-methylsulfanylphenyl)sulfanyl-2,1,3-benzothiadiazole?
5-(4-methylsulfanylphenyl)sulfanyl-2,1,3-benzothiadiazole has a molecular weight of 290.44 g/mol, XLogP of 4.56, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylsulfanylphenyl)sulfanyl-2,1,3-benzothiadiazole is sourced from PubChem (CID 166444835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).