4-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoate

C12H11N2O3S- — CID 8708400

IUPAC4-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoate
SMILESCCc1nnc(SCc2ccc(C(=O)[O-])cc2)o1
InChIInChI=1S/C12H12N2O3S/c1-2-10-13-14-12(17-10)18-7-8-3-5-9(6-4-8)11(15)16/h3-6H,2,7H2,1H3,(H,15,16)/p-1
InChIKeyYBTICIYOJALYBI-UHFFFAOYSA-M
MW263.30 g/mol
LogP1.29
Rot. Bonds5

About 4-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoate

4-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoate (PubChem CID 8708400) has the molecular formula C12H11N2O3S- and a molecular weight of 263.30 g/mol. Its IUPAC name is 4-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoate.

Molecular Properties

Compound Name4-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoate
PubChem CID8708400
Molecular FormulaC12H11N2O3S-
Molecular Weight263.30 g/mol
Exact Mass263.05
IUPAC Name4-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoate
SMILESCCc1nnc(SCc2ccc(C(=O)[O-])cc2)o1
InChIInChI=1S/C12H12N2O3S/c1-2-10-13-14-12(17-10)18-7-8-3-5-9(6-4-8)11(15)16/h3-6H,2,7H2,1H3,(H,15,16)/p-1
InChIKeyYBTICIYOJALYBI-UHFFFAOYSA-M
XLogP1.29
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 ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-benzylsulfanyl-5-ethyl-1,3,4-oxadiazole
CID 8708192
4-[[5-[(4-chloroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoate
CID 6971143
N,N-dimethyl-4-[[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzamide
CID 134010652
4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoic acid
CID 8708398
barium(2+);bis(4-ethylbenzoate)
CID 101299929
potassium 4-ethylbenzoate
CID 23708087
2-[(4-ethylphenyl)methyl]-5-[(4-iodophenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 92658731
3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoate
CID 6986410
4-fluoro-N-[[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]benzamide
CID 7502346
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
CID 4274585
4-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoic acid
CID 28564122
methyl 4-[[5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoate
CID 38842983

Frequently Asked Questions

What is the IUPAC name of 4-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoate?
The IUPAC name of 4-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoate (CID 8708400) is 4-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoate.
What is the SMILES notation for 4-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoate?
The canonical SMILES for 4-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoate is CCc1nnc(SCc2ccc(C(=O)[O-])cc2)o1.
What is the InChIKey of 4-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoate?
The InChIKey is YBTICIYOJALYBI-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H12N2O3S/c1-2-10-13-14-12(17-10)18-7-8-3-5-9(6-4-8)11(15)16/h3-6H,2,7H2,1H3,(H,15,16)/p-1.
What are the key properties of 4-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoate?
4-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoate has a molecular weight of 263.30 g/mol, XLogP of 1.29, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoate is sourced from PubChem (CID 8708400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).