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

C15H18N2O3S — CID 3124448

IUPACbutyl 2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
SMILESCCCCOC(=O)CSc1nnc(-c2ccc(C)cc2)o1
InChIInChI=1S/C15H18N2O3S/c1-3-4-9-19-13(18)10-21-15-17-16-14(20-15)12-7-5-11(2)6-8-12/h5-8H,3-4,9-10H2,1-2H3
InChIKeyAMZHFXUGOACXDN-UHFFFAOYSA-N
MW306.39 g/mol
LogP3.48
Rot. Bonds7

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

butyl 2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate (PubChem CID 3124448) has the molecular formula C15H18N2O3S and a molecular weight of 306.39 g/mol. Its IUPAC name is butyl 2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Namebutyl 2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
PubChem CID3124448
Molecular FormulaC15H18N2O3S
Molecular Weight306.39 g/mol
Exact Mass306.10
IUPAC Namebutyl 2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
SMILESCCCCOC(=O)CSc1nnc(-c2ccc(C)cc2)o1
InChIInChI=1S/C15H18N2O3S/c1-3-4-9-19-13(18)10-21-15-17-16-14(20-15)12-7-5-11(2)6-8-12/h5-8H,3-4,9-10H2,1-2H3
InChIKeyAMZHFXUGOACXDN-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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Frequently Asked Questions

What is the IUPAC name of butyl 2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The IUPAC name of butyl 2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate (CID 3124448) is butyl 2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate.
What is the SMILES notation for butyl 2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The canonical SMILES for butyl 2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate is CCCCOC(=O)CSc1nnc(-c2ccc(C)cc2)o1.
What is the InChIKey of butyl 2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The InChIKey is AMZHFXUGOACXDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3S/c1-3-4-9-19-13(18)10-21-15-17-16-14(20-15)12-7-5-11(2)6-8-12/h5-8H,3-4,9-10H2,1-2H3.
What are the key properties of butyl 2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
butyl 2-[[5-(4-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-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 3124448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).