1-(4-methylphenyl)-2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]ethanone

C12H12N2OS3 — CID 3962092

IUPAC1-(4-methylphenyl)-2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]ethanone
SMILESCSc1nsc(SCC(=O)c2ccc(C)cc2)n1
InChIInChI=1S/C12H12N2OS3/c1-8-3-5-9(6-4-8)10(15)7-17-12-13-11(16-2)14-18-12/h3-6H,7H2,1-2H3
InChIKeyCFUSKPJKVSDYJD-UHFFFAOYSA-N
MW296.44 g/mol
LogP3.54
Rot. Bonds5

About 1-(4-methylphenyl)-2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]ethanone

1-(4-methylphenyl)-2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]ethanone (PubChem CID 3962092) has the molecular formula C12H12N2OS3 and a molecular weight of 296.44 g/mol. Its IUPAC name is 1-(4-methylphenyl)-2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-methylphenyl)-2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]ethanone
PubChem CID3962092
Molecular FormulaC12H12N2OS3
Molecular Weight296.44 g/mol
Exact Mass296.01
IUPAC Name1-(4-methylphenyl)-2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]ethanone
SMILESCSc1nsc(SCC(=O)c2ccc(C)cc2)n1
InChIInChI=1S/C12H12N2OS3/c1-8-3-5-9(6-4-8)10(15)7-17-12-13-11(16-2)14-18-12/h3-6H,7H2,1-2H3
InChIKeyCFUSKPJKVSDYJD-UHFFFAOYSA-N
XLogP3.54
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.44
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]ethanone?
The IUPAC name of 1-(4-methylphenyl)-2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]ethanone (CID 3962092) is 1-(4-methylphenyl)-2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(4-methylphenyl)-2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(4-methylphenyl)-2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]ethanone is CSc1nsc(SCC(=O)c2ccc(C)cc2)n1.
What is the InChIKey of 1-(4-methylphenyl)-2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]ethanone?
The InChIKey is CFUSKPJKVSDYJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2OS3/c1-8-3-5-9(6-4-8)10(15)7-17-12-13-11(16-2)14-18-12/h3-6H,7H2,1-2H3.
What are the key properties of 1-(4-methylphenyl)-2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]ethanone?
1-(4-methylphenyl)-2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]ethanone has a molecular weight of 296.44 g/mol, XLogP of 3.54, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]ethanone is sourced from PubChem (CID 3962092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).