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

C12H12N2O2S — CID 3993034

IUPAC2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(4-methylphenyl)ethanone
SMILESCc1ccc(C(=O)CSc2nnc(C)o2)cc1
InChIInChI=1S/C12H12N2O2S/c1-8-3-5-10(6-4-8)11(15)7-17-12-14-13-9(2)16-12/h3-6H,7H2,1-2H3
InChIKeyXSDBLLSGUGXDNR-UHFFFAOYSA-N
MW248.31 g/mol
LogP2.66
Rot. Bonds4

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

2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(4-methylphenyl)ethanone (PubChem CID 3993034) has the molecular formula C12H12N2O2S and a molecular weight of 248.31 g/mol. Its IUPAC name is 2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(4-methylphenyl)ethanone.

Molecular Properties

Compound Name2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(4-methylphenyl)ethanone
PubChem CID3993034
Molecular FormulaC12H12N2O2S
Molecular Weight248.31 g/mol
Exact Mass248.06
IUPAC Name2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(4-methylphenyl)ethanone
SMILESCc1ccc(C(=O)CSc2nnc(C)o2)cc1
InChIInChI=1S/C12H12N2O2S/c1-8-3-5-10(6-4-8)11(15)7-17-12-14-13-9(2)16-12/h3-6H,7H2,1-2H3
InChIKeyXSDBLLSGUGXDNR-UHFFFAOYSA-N
XLogP2.66
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-chlorophenyl)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
CID 3874267
1-(4-methylphenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
CID 828968
2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)ethanone
CID 33070510
2-[[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)ethanone
CID 25156620
1-(4-methylphenyl)-2-[[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 2767808
1-(4-methylphenyl)-2-[[5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 31801924
2-[[5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)ethanone
CID 51141995
1-(3,4-dichlorophenyl)-2-[[5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 55602941
2-methyl-5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 2937782
2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-[(4-methylphenyl)-pyridin-4-ylmethyl]acetamide
CID 131896793
4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoic acid
CID 8708398
2-[[5-[4-(1H-benzimidazol-2-yl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)ethanone
CID 139210793

Frequently Asked Questions

What is the IUPAC name of 2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(4-methylphenyl)ethanone?
The IUPAC name of 2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(4-methylphenyl)ethanone (CID 3993034) is 2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(4-methylphenyl)ethanone.
What is the SMILES notation for 2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(4-methylphenyl)ethanone?
The canonical SMILES for 2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(4-methylphenyl)ethanone is Cc1ccc(C(=O)CSc2nnc(C)o2)cc1.
What is the InChIKey of 2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(4-methylphenyl)ethanone?
The InChIKey is XSDBLLSGUGXDNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2S/c1-8-3-5-10(6-4-8)11(15)7-17-12-14-13-9(2)16-12/h3-6H,7H2,1-2H3.
What are the key properties of 2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(4-methylphenyl)ethanone?
2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(4-methylphenyl)ethanone has a molecular weight of 248.31 g/mol, XLogP of 2.66, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(4-methylphenyl)ethanone is sourced from PubChem (CID 3993034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).