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

C16H20N2O3S — CID 19205113

IUPAChexyl 2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetate
SMILESCCCCCCOC(=O)CSc1nnc(-c2ccccc2)o1
InChIInChI=1S/C16H20N2O3S/c1-2-3-4-8-11-20-14(19)12-22-16-18-17-15(21-16)13-9-6-5-7-10-13/h5-7,9-10H,2-4,8,11-12H2,1H3
InChIKeyOWBLBOKAQGGIKJ-UHFFFAOYSA-N
MW320.41 g/mol
LogP3.95
Rot. Bonds9

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

hexyl 2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetate (PubChem CID 19205113) has the molecular formula C16H20N2O3S and a molecular weight of 320.41 g/mol. Its IUPAC name is hexyl 2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetate.

Molecular Properties

Compound Namehexyl 2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetate
PubChem CID19205113
Molecular FormulaC16H20N2O3S
Molecular Weight320.41 g/mol
Exact Mass320.12
IUPAC Namehexyl 2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetate
SMILESCCCCCCOC(=O)CSc1nnc(-c2ccccc2)o1
InChIInChI=1S/C16H20N2O3S/c1-2-3-4-8-11-20-14(19)12-22-16-18-17-15(21-16)13-9-6-5-7-10-13/h5-7,9-10H,2-4,8,11-12H2,1H3
InChIKeyOWBLBOKAQGGIKJ-UHFFFAOYSA-N
XLogP3.95
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 53.95
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
butyl 2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 84603542
2-dodecylsulfanyl-5-phenyl-1,3,4-oxadiazole
CID 54590696
propyl 2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 2281095
hexadecyl 2-phenylsulfanylacetate
CID 531636
ethyl 2-[[5-(4-acetamidophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 6494283
[4-(5-undecylsulfanyl-1,3,4-oxadiazol-2-yl)phenyl] 4-decoxybenzoate
CID 100965806
1-(4-methylphenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
CID 828968
1-(2-methoxyphenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
CID 2340789
N-(1-phenylbutyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 78797858
N-ethyl-N-(2-methylprop-2-enyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 78761564
bis[4-(5-nonylsulfanyl-1,3,4-oxadiazol-2-yl)phenyl] benzene-1,3-dicarboxylate
CID 101213549

Frequently Asked Questions

What is the IUPAC name of hexyl 2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetate?
The IUPAC name of hexyl 2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetate (CID 19205113) is hexyl 2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetate.
What is the SMILES notation for hexyl 2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetate?
The canonical SMILES for hexyl 2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetate is CCCCCCOC(=O)CSc1nnc(-c2ccccc2)o1.
What is the InChIKey of hexyl 2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetate?
The InChIKey is OWBLBOKAQGGIKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3S/c1-2-3-4-8-11-20-14(19)12-22-16-18-17-15(21-16)13-9-6-5-7-10-13/h5-7,9-10H,2-4,8,11-12H2,1H3.
What are the key properties of hexyl 2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetate?
hexyl 2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetate has a molecular weight of 320.41 g/mol, XLogP of 3.95, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetate is sourced from PubChem (CID 19205113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).