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

C12H12N2O2S — CID 4520484

IUPAC3-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanal
SMILESCc1ccc(-c2nnc(SCCC=O)o2)cc1
InChIInChI=1S/C12H12N2O2S/c1-9-3-5-10(6-4-9)11-13-14-12(16-11)17-8-2-7-15/h3-7H,2,8H2,1H3
InChIKeyKDRFOJLDZJWTSM-UHFFFAOYSA-N
MW248.31 g/mol
LogP2.73
Rot. Bonds5

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

3-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanal (PubChem CID 4520484) has the molecular formula C12H12N2O2S and a molecular weight of 248.31 g/mol. Its IUPAC name is 3-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanal.

Molecular Properties

Compound Name3-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanal
PubChem CID4520484
Molecular FormulaC12H12N2O2S
Molecular Weight248.31 g/mol
Exact Mass248.06
IUPAC Name3-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanal
SMILESCc1ccc(-c2nnc(SCCC=O)o2)cc1
InChIInChI=1S/C12H12N2O2S/c1-9-3-5-10(6-4-9)11-13-14-12(16-11)17-8-2-7-15/h3-7H,2,8H2,1H3
InChIKeyKDRFOJLDZJWTSM-UHFFFAOYSA-N
XLogP2.73
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-ethylsulfanyl-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 35766151
3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]propanal
CID 4090699
3-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate
CID 6952022
2-[(4-bromophenyl)methylsulfanyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 1309344
2-ethyl-5-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole
CID 18130665
2-[(4-fluorophenyl)methylsulfanyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 750581
2-[2-(4-methylphenoxy)ethylsulfanyl]-5-phenyl-1,3,4-oxadiazole
CID 23613653
N-[(2S)-butan-2-yl]-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7816308
1-(4-methylphenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
CID 828968
2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 654962
2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanol
CID 110879334
1-(2-chlorophenyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 7816154

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanal?
The IUPAC name of 3-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanal (CID 4520484) is 3-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanal.
What is the SMILES notation for 3-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanal?
The canonical SMILES for 3-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanal is Cc1ccc(-c2nnc(SCCC=O)o2)cc1.
What is the InChIKey of 3-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanal?
The InChIKey is KDRFOJLDZJWTSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2S/c1-9-3-5-10(6-4-9)11-13-14-12(16-11)17-8-2-7-15/h3-7H,2,8H2,1H3.
What are the key properties of 3-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanal?
3-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanal has a molecular weight of 248.31 g/mol, XLogP of 2.73, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanal is sourced from PubChem (CID 4520484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).