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

C14H16N2O3S — CID 3103795

IUPACbutyl 2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetate
SMILESCCCCOC(=O)CSc1nnc(-c2ccccc2)o1
InChIInChI=1S/C14H16N2O3S/c1-2-3-9-18-12(17)10-20-14-16-15-13(19-14)11-7-5-4-6-8-11/h4-8H,2-3,9-10H2,1H3
InChIKeyURVJGYYCBQLWRQ-UHFFFAOYSA-N
MW292.36 g/mol
LogP3.17
Rot. Bonds7

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

butyl 2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetate (PubChem CID 3103795) has the molecular formula C14H16N2O3S and a molecular weight of 292.36 g/mol. Its IUPAC name is butyl 2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetate.

Molecular Properties

Compound Namebutyl 2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetate
PubChem CID3103795
Molecular FormulaC14H16N2O3S
Molecular Weight292.36 g/mol
Exact Mass292.09
IUPAC Namebutyl 2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetate
SMILESCCCCOC(=O)CSc1nnc(-c2ccccc2)o1
InChIInChI=1S/C14H16N2O3S/c1-2-3-9-18-12(17)10-20-14-16-15-13(19-14)11-7-5-4-6-8-11/h4-8H,2-3,9-10H2,1H3
InChIKeyURVJGYYCBQLWRQ-UHFFFAOYSA-N
XLogP3.17
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 53.17
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

1,3,4-Oxadiazole, 2-5-diphenyl-
CID 12888
Ethyl 5-phenyl-1,3,4-oxadiazole-2-carboxylate
CID 651752
2-[(5-Phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetic acid
CID 351190
4-[(5-Naphthalen-1-yl-1,3,4-oxadiazol-2-yl)sulfanyl]but-2-ynyl benzoate
CID 1998811
2-{[2-(1,3-Dioxan-2-yl)ethyl]sulfanyl}-5-phenyl-1,3,4-oxadiazole
CID 697197
Ethyl 2-(5-phenyl-1,3,4-oxadiazol-2-yl)acetate
CID 2727400
2-Phenyl-5-(phenylthio)-1,3,4-oxadiazole
CID 15323569
Methyl phenyl-1,3,4-oxadiazole
CID 138101
5-Phenyl-1,3,4-oxadiazole-2-propionic acid
CID 7130633
Butyl 2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 3124448
1-(Pyrrolidin-1-yl)-2-((5-(o-tolyl)-1,3,4-oxadiazol-2-yl)thio)ethanone
CID 861657
2-[(5-Phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-piperidin-1-ylethanone
CID 865292

Frequently Asked Questions

What is the IUPAC name of butyl 2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetate?
The IUPAC name of butyl 2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetate (CID 3103795) is butyl 2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetate.
What is the SMILES notation for butyl 2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetate?
The canonical SMILES for butyl 2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetate is CCCCOC(=O)CSc1nnc(-c2ccccc2)o1.
What is the InChIKey of butyl 2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetate?
The InChIKey is URVJGYYCBQLWRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3S/c1-2-3-9-18-12(17)10-20-14-16-15-13(19-14)11-7-5-4-6-8-11/h4-8H,2-3,9-10H2,1H3.
What are the key properties of butyl 2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetate?
butyl 2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetate has a molecular weight of 292.36 g/mol, XLogP of 3.17, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetate is sourced from PubChem (CID 3103795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).