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

C12H11N2O3S- — CID 6952022

IUPAC3-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate
SMILESCc1ccc(-c2nnc(SCCC(=O)[O-])o2)cc1
InChIInChI=1S/C12H12N2O3S/c1-8-2-4-9(5-3-8)11-13-14-12(17-11)18-7-6-10(15)16/h2-5H,6-7H2,1H3,(H,15,16)/p-1
InChIKeyYTNTXWYECJBDIX-UHFFFAOYSA-M
MW263.30 g/mol
LogP1.28
Rot. Bonds5

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

3-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate (PubChem CID 6952022) has the molecular formula C12H11N2O3S- and a molecular weight of 263.30 g/mol. Its IUPAC name is 3-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate.

Molecular Properties

Compound Name3-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate
PubChem CID6952022
Molecular FormulaC12H11N2O3S-
Molecular Weight263.30 g/mol
Exact Mass263.05
IUPAC Name3-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate
SMILESCc1ccc(-c2nnc(SCCC(=O)[O-])o2)cc1
InChIInChI=1S/C12H12N2O3S/c1-8-2-4-9(5-3-8)11-13-14-12(17-11)18-7-6-10(15)16/h2-5H,6-7H2,1H3,(H,15,16)/p-1
InChIKeyYTNTXWYECJBDIX-UHFFFAOYSA-M
XLogP1.28
TPSA79.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate
CID 7023539
2-ethylsulfanyl-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 35766151
3-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanal
CID 4520484
3-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 3298737
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
N-[(2S)-butan-2-yl]-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7816308
2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 1124859
N,N-diethyl-3-[[5-(4-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 4279921
1-(2-chlorophenyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 7816154
1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 71700319
1-(2-fluorophenyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 861626

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate?
The IUPAC name of 3-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate (CID 6952022) is 3-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate.
What is the SMILES notation for 3-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate?
The canonical SMILES for 3-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate is Cc1ccc(-c2nnc(SCCC(=O)[O-])o2)cc1.
What is the InChIKey of 3-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate?
The InChIKey is YTNTXWYECJBDIX-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H12N2O3S/c1-8-2-4-9(5-3-8)11-13-14-12(17-11)18-7-6-10(15)16/h2-5H,6-7H2,1H3,(H,15,16)/p-1.
What are the key properties of 3-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate?
3-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate has a molecular weight of 263.30 g/mol, XLogP of 1.28, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate is sourced from PubChem (CID 6952022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).