5-(2,6-dimethylphenyl)sulfanyl-2,1,3-benzothiadiazole

C14H12N2S2 — CID 166445008

IUPAC5-(2,6-dimethylphenyl)sulfanyl-2,1,3-benzothiadiazole
SMILESCc1cccc(C)c1Sc1ccc2nsnc2c1
InChIInChI=1S/C14H12N2S2/c1-9-4-3-5-10(2)14(9)17-11-6-7-12-13(8-11)16-18-15-12/h3-8H,1-2H3
InChIKeyRUYGZWNKJCTXFC-UHFFFAOYSA-N
MW272.40 g/mol
LogP4.46
Rot. Bonds2

About 5-(2,6-dimethylphenyl)sulfanyl-2,1,3-benzothiadiazole

5-(2,6-dimethylphenyl)sulfanyl-2,1,3-benzothiadiazole (PubChem CID 166445008) has the molecular formula C14H12N2S2 and a molecular weight of 272.40 g/mol. Its IUPAC name is 5-(2,6-dimethylphenyl)sulfanyl-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name5-(2,6-dimethylphenyl)sulfanyl-2,1,3-benzothiadiazole
PubChem CID166445008
Molecular FormulaC14H12N2S2
Molecular Weight272.40 g/mol
Exact Mass272.04
IUPAC Name5-(2,6-dimethylphenyl)sulfanyl-2,1,3-benzothiadiazole
SMILESCc1cccc(C)c1Sc1ccc2nsnc2c1
InChIInChI=1S/C14H12N2S2/c1-9-4-3-5-10(2)14(9)17-11-6-7-12-13(8-11)16-18-15-12/h3-8H,1-2H3
InChIKeyRUYGZWNKJCTXFC-UHFFFAOYSA-N
XLogP4.46
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.40
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(2,6-dimethylphenyl)sulfanyl-2,1,3-benzothiadiazole?
The IUPAC name of 5-(2,6-dimethylphenyl)sulfanyl-2,1,3-benzothiadiazole (CID 166445008) is 5-(2,6-dimethylphenyl)sulfanyl-2,1,3-benzothiadiazole.
What is the SMILES notation for 5-(2,6-dimethylphenyl)sulfanyl-2,1,3-benzothiadiazole?
The canonical SMILES for 5-(2,6-dimethylphenyl)sulfanyl-2,1,3-benzothiadiazole is Cc1cccc(C)c1Sc1ccc2nsnc2c1.
What is the InChIKey of 5-(2,6-dimethylphenyl)sulfanyl-2,1,3-benzothiadiazole?
The InChIKey is RUYGZWNKJCTXFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2S2/c1-9-4-3-5-10(2)14(9)17-11-6-7-12-13(8-11)16-18-15-12/h3-8H,1-2H3.
What are the key properties of 5-(2,6-dimethylphenyl)sulfanyl-2,1,3-benzothiadiazole?
5-(2,6-dimethylphenyl)sulfanyl-2,1,3-benzothiadiazole has a molecular weight of 272.40 g/mol, XLogP of 4.46, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,6-dimethylphenyl)sulfanyl-2,1,3-benzothiadiazole is sourced from PubChem (CID 166445008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).