ethyl 3-(propylsulfanylmethyl)-1,2,4-oxadiazole-5-carboxylate

C9H14N2O3S — CID 65129690

IUPACethyl 3-(propylsulfanylmethyl)-1,2,4-oxadiazole-5-carboxylate
SMILESCCCSCc1noc(C(=O)OCC)n1
InChIInChI=1S/C9H14N2O3S/c1-3-5-15-6-7-10-8(14-11-7)9(12)13-4-2/h3-6H2,1-2H3
InChIKeyBLKDUTDRBVFSIL-UHFFFAOYSA-N
MW230.29 g/mol
LogP1.89
Rot. Bonds6

About ethyl 3-(propylsulfanylmethyl)-1,2,4-oxadiazole-5-carboxylate

ethyl 3-(propylsulfanylmethyl)-1,2,4-oxadiazole-5-carboxylate (PubChem CID 65129690) has the molecular formula C9H14N2O3S and a molecular weight of 230.29 g/mol. Its IUPAC name is ethyl 3-(propylsulfanylmethyl)-1,2,4-oxadiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-(propylsulfanylmethyl)-1,2,4-oxadiazole-5-carboxylate
PubChem CID65129690
Molecular FormulaC9H14N2O3S
Molecular Weight230.29 g/mol
Exact Mass230.07
IUPAC Nameethyl 3-(propylsulfanylmethyl)-1,2,4-oxadiazole-5-carboxylate
SMILESCCCSCc1noc(C(=O)OCC)n1
InChIInChI=1S/C9H14N2O3S/c1-3-5-15-6-7-10-8(14-11-7)9(12)13-4-2/h3-6H2,1-2H3
InChIKeyBLKDUTDRBVFSIL-UHFFFAOYSA-N
XLogP1.89
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.29
LogP ≤ 51.89
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

ethyl 3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazole-5-carboxylate
CID 66143950
ethyl 4-amino-6-methyl-2-(propylsulfanylmethyl)pyrimidine-5-carboxylate
CID 116647749
ethyl 3-[(4-methylphenyl)methyl]-1,2,4-oxadiazole-5-carboxylate
CID 63358352
ethyl 3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazole-5-carboxylate
CID 103146501
ethyl 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,2,4-oxadiazole-5-carboxylate
CID 50742305
ethyl 2-(propylsulfanylmethyl)pyrimidine-4-carboxylate
CID 165444496
ethyl 3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxylate
CID 63357944
2-methoxy-3-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 103157726
(1R)-3-methyl-1-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 104904168
(1S)-2-methyl-1-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 104900136
ethyl 3-[(2-chlorophenoxy)methyl]-1,2,4-oxadiazole-5-carboxylate
CID 2743654
ethyl 3-[(2R)-2-pyrazol-1-ylpropyl]-1,2,4-oxadiazole-5-carboxylate
CID 42576961

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(propylsulfanylmethyl)-1,2,4-oxadiazole-5-carboxylate?
The IUPAC name of ethyl 3-(propylsulfanylmethyl)-1,2,4-oxadiazole-5-carboxylate (CID 65129690) is ethyl 3-(propylsulfanylmethyl)-1,2,4-oxadiazole-5-carboxylate.
What is the SMILES notation for ethyl 3-(propylsulfanylmethyl)-1,2,4-oxadiazole-5-carboxylate?
The canonical SMILES for ethyl 3-(propylsulfanylmethyl)-1,2,4-oxadiazole-5-carboxylate is CCCSCc1noc(C(=O)OCC)n1.
What is the InChIKey of ethyl 3-(propylsulfanylmethyl)-1,2,4-oxadiazole-5-carboxylate?
The InChIKey is BLKDUTDRBVFSIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O3S/c1-3-5-15-6-7-10-8(14-11-7)9(12)13-4-2/h3-6H2,1-2H3.
What are the key properties of ethyl 3-(propylsulfanylmethyl)-1,2,4-oxadiazole-5-carboxylate?
ethyl 3-(propylsulfanylmethyl)-1,2,4-oxadiazole-5-carboxylate has a molecular weight of 230.29 g/mol, XLogP of 1.89, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(propylsulfanylmethyl)-1,2,4-oxadiazole-5-carboxylate is sourced from PubChem (CID 65129690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).