ethyl (3S)-3-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]butanoate

C11H18N2O3S — CID 96550507

IUPACethyl (3S)-3-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]butanoate
SMILESCCOC(=O)C[C@H](C)SCc1noc(CC)n1
InChIInChI=1S/C11H18N2O3S/c1-4-10-12-9(13-16-10)7-17-8(3)6-11(14)15-5-2/h8H,4-7H2,1-3H3/t8-/m0/s1
InChIKeyZZUFGBYPFNSBMC-QMMMGPOBSA-N
MW258.34 g/mol
LogP2.21
Rot. Bonds7

About ethyl (3S)-3-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]butanoate

ethyl (3S)-3-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]butanoate (PubChem CID 96550507) has the molecular formula C11H18N2O3S and a molecular weight of 258.34 g/mol. Its IUPAC name is ethyl (3S)-3-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]butanoate.

Molecular Properties

Compound Nameethyl (3S)-3-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]butanoate
PubChem CID96550507
Molecular FormulaC11H18N2O3S
Molecular Weight258.34 g/mol
Exact Mass258.10
IUPAC Nameethyl (3S)-3-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]butanoate
SMILESCCOC(=O)C[C@H](C)SCc1noc(CC)n1
InChIInChI=1S/C11H18N2O3S/c1-4-10-12-9(13-16-10)7-17-8(3)6-11(14)15-5-2/h8H,4-7H2,1-3H3/t8-/m0/s1
InChIKeyZZUFGBYPFNSBMC-QMMMGPOBSA-N
XLogP2.21
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]butan-1-ol
CID 65419245
ethyl (3S)-3-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]butanoate
CID 96550476
4-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 65141558
(2S)-2-amino-3-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]propanoic acid
CID 107773128
1-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-ol
CID 65141559
ethyl 1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-5-propan-2-yltriazole-4-carboxylate
CID 103105189
1-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]ethanone
CID 65141201
2-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]acetic acid
CID 65134331
1-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-amine
CID 65141155
ethyl 2-ethyl-2-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butanoate
CID 79472781
methyl (3S)-3-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]butanoate
CID 96503422
6-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]hexan-1-amine
CID 65137052

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]butanoate?
The IUPAC name of ethyl (3S)-3-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]butanoate (CID 96550507) is ethyl (3S)-3-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]butanoate.
What is the SMILES notation for ethyl (3S)-3-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]butanoate?
The canonical SMILES for ethyl (3S)-3-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]butanoate is CCOC(=O)C[C@H](C)SCc1noc(CC)n1.
What is the InChIKey of ethyl (3S)-3-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]butanoate?
The InChIKey is ZZUFGBYPFNSBMC-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H18N2O3S/c1-4-10-12-9(13-16-10)7-17-8(3)6-11(14)15-5-2/h8H,4-7H2,1-3H3/t8-/m0/s1.
What are the key properties of ethyl (3S)-3-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]butanoate?
ethyl (3S)-3-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]butanoate has a molecular weight of 258.34 g/mol, XLogP of 2.21, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]butanoate is sourced from PubChem (CID 96550507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).