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

C12H12N2OS2 — CID 723650

IUPAC1-(4-methylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
SMILESCc1ccc(C(=O)CSc2nnc(C)s2)cc1
InChIInChI=1S/C12H12N2OS2/c1-8-3-5-10(6-4-8)11(15)7-16-12-14-13-9(2)17-12/h3-6H,7H2,1-2H3
InChIKeyYXGYNGCSMXDCCY-UHFFFAOYSA-N
MW264.38 g/mol
LogP3.13
Rot. Bonds4

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

1-(4-methylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone (PubChem CID 723650) has the molecular formula C12H12N2OS2 and a molecular weight of 264.38 g/mol. Its IUPAC name is 1-(4-methylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-methylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
PubChem CID723650
Molecular FormulaC12H12N2OS2
Molecular Weight264.38 g/mol
Exact Mass264.04
IUPAC Name1-(4-methylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
SMILESCc1ccc(C(=O)CSc2nnc(C)s2)cc1
InChIInChI=1S/C12H12N2OS2/c1-8-3-5-10(6-4-8)11(15)7-16-12-14-13-9(2)17-12/h3-6H,7H2,1-2H3
InChIKeyYXGYNGCSMXDCCY-UHFFFAOYSA-N
XLogP3.13
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.38
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone?
The IUPAC name of 1-(4-methylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone (CID 723650) is 1-(4-methylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(4-methylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(4-methylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone is Cc1ccc(C(=O)CSc2nnc(C)s2)cc1.
What is the InChIKey of 1-(4-methylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone?
The InChIKey is YXGYNGCSMXDCCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2OS2/c1-8-3-5-10(6-4-8)11(15)7-16-12-14-13-9(2)17-12/h3-6H,7H2,1-2H3.
What are the key properties of 1-(4-methylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone?
1-(4-methylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone has a molecular weight of 264.38 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone is sourced from PubChem (CID 723650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).