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

C15H18N2O3S — CID 84603542

IUPACbutyl 2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
SMILESCCCCOC(=O)CSc1nnc(-c2ccccc2C)o1
InChIInChI=1S/C15H18N2O3S/c1-3-4-9-19-13(18)10-21-15-17-16-14(20-15)12-8-6-5-7-11(12)2/h5-8H,3-4,9-10H2,1-2H3
InChIKeyRSDGQKQFFYLXCO-UHFFFAOYSA-N
MW306.39 g/mol
LogP3.48
Rot. Bonds7

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

butyl 2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate (PubChem CID 84603542) has the molecular formula C15H18N2O3S and a molecular weight of 306.39 g/mol. Its IUPAC name is butyl 2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Namebutyl 2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
PubChem CID84603542
Molecular FormulaC15H18N2O3S
Molecular Weight306.39 g/mol
Exact Mass306.10
IUPAC Namebutyl 2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
SMILESCCCCOC(=O)CSc1nnc(-c2ccccc2C)o1
InChIInChI=1S/C15H18N2O3S/c1-3-4-9-19-13(18)10-21-15-17-16-14(20-15)12-8-6-5-7-11(12)2/h5-8H,3-4,9-10H2,1-2H3
InChIKeyRSDGQKQFFYLXCO-UHFFFAOYSA-N
XLogP3.48
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

pentyl 2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetate
CID 2053876
hexyl 2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetate
CID 19205113
2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-propylacetamide
CID 7417948
N-[(2R)-3-methylbutan-2-yl]-2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7417875
N-[(2R)-butan-2-yl]-2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7682945
N-(4-methoxyphenyl)-2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 1300503
propyl 2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 2281095
N-methyl-2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-phenylacetamide
CID 7683159
(2,6-dimethylphenyl) 2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 3126873
N-[[(2R)-butan-2-yl]carbamoyl]-2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7683217
2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-phenylsulfanylethyl)acetamide
CID 7629961
1-(3,4-dihydroxyphenyl)-2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 7417980

Frequently Asked Questions

What is the IUPAC name of butyl 2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The IUPAC name of butyl 2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate (CID 84603542) is butyl 2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate.
What is the SMILES notation for butyl 2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The canonical SMILES for butyl 2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate is CCCCOC(=O)CSc1nnc(-c2ccccc2C)o1.
What is the InChIKey of butyl 2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The InChIKey is RSDGQKQFFYLXCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3S/c1-3-4-9-19-13(18)10-21-15-17-16-14(20-15)12-8-6-5-7-11(12)2/h5-8H,3-4,9-10H2,1-2H3.
What are the key properties of butyl 2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
butyl 2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate has a molecular weight of 306.39 g/mol, XLogP of 3.48, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 84603542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).