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

C11H9N2O3S- — CID 6986410

IUPAC3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoate
SMILESCc1nnc(SCc2cccc(C(=O)[O-])c2)o1
InChIInChI=1S/C11H10N2O3S/c1-7-12-13-11(16-7)17-6-8-3-2-4-9(5-8)10(14)15/h2-5H,6H2,1H3,(H,14,15)/p-1
InChIKeyHIMGKHJADKYWDR-UHFFFAOYSA-M
MW249.27 g/mol
LogP1.03
Rot. Bonds4

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

3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoate (PubChem CID 6986410) has the molecular formula C11H9N2O3S- and a molecular weight of 249.27 g/mol. Its IUPAC name is 3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoate.

Molecular Properties

Compound Name3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoate
PubChem CID6986410
Molecular FormulaC11H9N2O3S-
Molecular Weight249.27 g/mol
Exact Mass249.03
IUPAC Name3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoate
SMILESCc1nnc(SCc2cccc(C(=O)[O-])c2)o1
InChIInChI=1S/C11H10N2O3S/c1-7-12-13-11(16-7)17-6-8-3-2-4-9(5-8)10(14)15/h2-5H,6H2,1H3,(H,14,15)/p-1
InChIKeyHIMGKHJADKYWDR-UHFFFAOYSA-M
XLogP1.03
TPSA79.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoate
CID 6957488
3-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoate
CID 6978509
3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]aniline
CID 62254011
[3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]phenyl]methanamine
CID 62255617
4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoic acid
CID 8708398
3-(methylsulfanylmethyl)benzoate
CID 7129113
3-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzamide
CID 55631136
3-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoic acid
CID 92644550
methyl 3-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoate
CID 51139460
2-methyl-5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 2937782
4-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoate
CID 8708400
methyl 2-fluoro-4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoate
CID 103749395

Frequently Asked Questions

What is the IUPAC name of 3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoate?
The IUPAC name of 3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoate (CID 6986410) is 3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoate.
What is the SMILES notation for 3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoate?
The canonical SMILES for 3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoate is Cc1nnc(SCc2cccc(C(=O)[O-])c2)o1.
What is the InChIKey of 3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoate?
The InChIKey is HIMGKHJADKYWDR-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H10N2O3S/c1-7-12-13-11(16-7)17-6-8-3-2-4-9(5-8)10(14)15/h2-5H,6H2,1H3,(H,14,15)/p-1.
What are the key properties of 3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoate?
3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoate has a molecular weight of 249.27 g/mol, XLogP of 1.03, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoate is sourced from PubChem (CID 6986410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).