ethyl 5-(4-cyano-4-methylpentyl)sulfanyl-1,3,4-oxadiazole-2-carboxylate

C12H17N3O3S — CID 116700352

IUPACethyl 5-(4-cyano-4-methylpentyl)sulfanyl-1,3,4-oxadiazole-2-carboxylate
SMILESCCOC(=O)c1nnc(SCCCC(C)(C)C#N)o1
InChIInChI=1S/C12H17N3O3S/c1-4-17-10(16)9-14-15-11(18-9)19-7-5-6-12(2,3)8-13/h4-7H2,1-3H3
InChIKeyCNNZYPAZZUKYNF-UHFFFAOYSA-N
MW283.35 g/mol
LogP2.67
Rot. Bonds7

About ethyl 5-(4-cyano-4-methylpentyl)sulfanyl-1,3,4-oxadiazole-2-carboxylate

ethyl 5-(4-cyano-4-methylpentyl)sulfanyl-1,3,4-oxadiazole-2-carboxylate (PubChem CID 116700352) has the molecular formula C12H17N3O3S and a molecular weight of 283.35 g/mol. Its IUPAC name is ethyl 5-(4-cyano-4-methylpentyl)sulfanyl-1,3,4-oxadiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-cyano-4-methylpentyl)sulfanyl-1,3,4-oxadiazole-2-carboxylate
PubChem CID116700352
Molecular FormulaC12H17N3O3S
Molecular Weight283.35 g/mol
Exact Mass283.10
IUPAC Nameethyl 5-(4-cyano-4-methylpentyl)sulfanyl-1,3,4-oxadiazole-2-carboxylate
SMILESCCOC(=O)c1nnc(SCCCC(C)(C)C#N)o1
InChIInChI=1S/C12H17N3O3S/c1-4-17-10(16)9-14-15-11(18-9)19-7-5-6-12(2,3)8-13/h4-7H2,1-3H3
InChIKeyCNNZYPAZZUKYNF-UHFFFAOYSA-N
XLogP2.67
TPSA89.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-(3-cyano-3-methylbutyl)sulfanyl-1,3,4-oxadiazole-2-carboxylate
CID 116700292
ethyl 5-octylsulfanyl-1,3,4-oxadiazole-2-carboxylate
CID 116699752
ethyl 5-(3-phenylpropylsulfanyl)-1,3,4-oxadiazole-2-carboxylate
CID 116699772
ethyl 4-amino-2-(4-cyano-4-methylpentyl)sulfanylpyrimidine-5-carboxylate
CID 79489504
ethyl 5-(1-cyanoethylsulfanyl)-1,3,4-oxadiazole-2-carboxylate
CID 116699902
ethyl 5-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-1,3,4-oxadiazole-2-carboxylate
CID 116699811
ethyl 5-[2-(ethoxycarbonylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazole-2-carboxylate
CID 116699985
ethyl 5-(pyridin-4-ylmethylsulfanyl)-1,3,4-oxadiazole-2-carboxylate
CID 116700069
ethyl 5-[(3-cyano-2-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazole-2-carboxylate
CID 107114005
ethyl 2-methyl-5-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-2-(propan-2-ylamino)pentanoate
CID 62253673
ethyl 2-amino-2-methyl-4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]butanoate
CID 62255094
ethyl 2-methyl-2-(methylamino)-6-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]hexanoate
CID 62254728

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-cyano-4-methylpentyl)sulfanyl-1,3,4-oxadiazole-2-carboxylate?
The IUPAC name of ethyl 5-(4-cyano-4-methylpentyl)sulfanyl-1,3,4-oxadiazole-2-carboxylate (CID 116700352) is ethyl 5-(4-cyano-4-methylpentyl)sulfanyl-1,3,4-oxadiazole-2-carboxylate.
What is the SMILES notation for ethyl 5-(4-cyano-4-methylpentyl)sulfanyl-1,3,4-oxadiazole-2-carboxylate?
The canonical SMILES for ethyl 5-(4-cyano-4-methylpentyl)sulfanyl-1,3,4-oxadiazole-2-carboxylate is CCOC(=O)c1nnc(SCCCC(C)(C)C#N)o1.
What is the InChIKey of ethyl 5-(4-cyano-4-methylpentyl)sulfanyl-1,3,4-oxadiazole-2-carboxylate?
The InChIKey is CNNZYPAZZUKYNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3S/c1-4-17-10(16)9-14-15-11(18-9)19-7-5-6-12(2,3)8-13/h4-7H2,1-3H3.
What are the key properties of ethyl 5-(4-cyano-4-methylpentyl)sulfanyl-1,3,4-oxadiazole-2-carboxylate?
ethyl 5-(4-cyano-4-methylpentyl)sulfanyl-1,3,4-oxadiazole-2-carboxylate has a molecular weight of 283.35 g/mol, XLogP of 2.67, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-cyano-4-methylpentyl)sulfanyl-1,3,4-oxadiazole-2-carboxylate is sourced from PubChem (CID 116700352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).