ethyl 2-[[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate

C9H14N2O3S2 — CID 60600465

IUPACethyl 2-[[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate
SMILESCCOC(=O)C(C)Sc1nnc(CSC)o1
InChIInChI=1S/C9H14N2O3S2/c1-4-13-8(12)6(2)16-9-11-10-7(14-9)5-15-3/h6H,4-5H2,1-3H3
InChIKeyQOOJNLBVANPMOQ-UHFFFAOYSA-N
MW262.36 g/mol
LogP1.98
Rot. Bonds6

About ethyl 2-[[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate

ethyl 2-[[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate (PubChem CID 60600465) has the molecular formula C9H14N2O3S2 and a molecular weight of 262.36 g/mol. Its IUPAC name is ethyl 2-[[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate.

Molecular Properties

Compound Nameethyl 2-[[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate
PubChem CID60600465
Molecular FormulaC9H14N2O3S2
Molecular Weight262.36 g/mol
Exact Mass262.04
IUPAC Nameethyl 2-[[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate
SMILESCCOC(=O)C(C)Sc1nnc(CSC)o1
InChIInChI=1S/C9H14N2O3S2/c1-4-13-8(12)6(2)16-9-11-10-7(14-9)5-15-3/h6H,4-5H2,1-3H3
InChIKeyQOOJNLBVANPMOQ-UHFFFAOYSA-N
XLogP1.98
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.36
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate with MolForge

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Related Compounds

(3S)-3-[[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butan-2-one
CID 95591919
2-[[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N,N-di(propan-2-yl)propanamide
CID 47132288
ethyl (2S)-2-[[5-(benzamidomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate
CID 7502187
(2R)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]propanoate
CID 9484229
(2R)-1-(2-methyl-1H-indol-3-yl)-2-[[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
CID 37195672
N-[(4-chlorophenyl)methyl]-2-[[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 134010666
N-(4-chloro-2-methoxy-5-methylphenyl)-2-[[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 42885579
N-cyclopentyl-3-methyl-2-[[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanamide
CID 78846605
2-[[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-pentan-3-ylpropanamide
CID 102630165
propyl (2S)-2-[[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate
CID 95636273
(2R)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid
CID 9484324
ethyl 2-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoate
CID 60589152

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate?
The IUPAC name of ethyl 2-[[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate (CID 60600465) is ethyl 2-[[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate.
What is the SMILES notation for ethyl 2-[[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate?
The canonical SMILES for ethyl 2-[[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate is CCOC(=O)C(C)Sc1nnc(CSC)o1.
What is the InChIKey of ethyl 2-[[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate?
The InChIKey is QOOJNLBVANPMOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O3S2/c1-4-13-8(12)6(2)16-9-11-10-7(14-9)5-15-3/h6H,4-5H2,1-3H3.
What are the key properties of ethyl 2-[[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate?
ethyl 2-[[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate has a molecular weight of 262.36 g/mol, XLogP of 1.98, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate is sourced from PubChem (CID 60600465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).