ethyl 3-hydroxy-4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]butanoate

C9H14N2O4S — CID 82775944

IUPACethyl 3-hydroxy-4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]butanoate
SMILESCCOC(=O)CC(O)CSc1nnc(C)o1
InChIInChI=1S/C9H14N2O4S/c1-3-14-8(13)4-7(12)5-16-9-11-10-6(2)15-9/h7,12H,3-5H2,1-2H3
InChIKeyHWOMNBYMOOPRCN-UHFFFAOYSA-N
MW246.29 g/mol
LogP0.78
Rot. Bonds6

About ethyl 3-hydroxy-4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]butanoate

ethyl 3-hydroxy-4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]butanoate (PubChem CID 82775944) has the molecular formula C9H14N2O4S and a molecular weight of 246.29 g/mol. Its IUPAC name is ethyl 3-hydroxy-4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]butanoate.

Molecular Properties

Compound Nameethyl 3-hydroxy-4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]butanoate
PubChem CID82775944
Molecular FormulaC9H14N2O4S
Molecular Weight246.29 g/mol
Exact Mass246.07
IUPAC Nameethyl 3-hydroxy-4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]butanoate
SMILESCCOC(=O)CC(O)CSc1nnc(C)o1
InChIInChI=1S/C9H14N2O4S/c1-3-14-8(13)4-7(12)5-16-9-11-10-6(2)15-9/h7,12H,3-5H2,1-2H3
InChIKeyHWOMNBYMOOPRCN-UHFFFAOYSA-N
XLogP0.78
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.29
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 3-hydroxy-4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]butanoate with MolForge

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Related Compounds

methyl 2-methyl-3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]propanoate
CID 62255417
N'-hydroxy-2-methyl-3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]propanimidamide
CID 76937871
ethyl 4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-2-(propylamino)butanoate
CID 63035411
2-(2,2-dimethoxyethylsulfanyl)-5-methyl-1,3,4-oxadiazole
CID 66221730
ethyl 4-(4-aminophenyl)sulfanyl-3-hydroxybutanoate
CID 82776433
ethyl 2-amino-2-methyl-4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]butanoate
CID 62255094
2-ethoxy-4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]butanoic acid
CID 63097909
ethyl 4-(4-fluorophenyl)sulfanyl-3-hydroxybutanoate
CID 82775915
3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-2-phenylpropanoic acid
CID 63099998
ethyl (3S)-3-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]butanoate
CID 96550476
ethyl 3-hydroxy-4-(2-methylpropylsulfanyl)butanoate
CID 82775235
ethyl 4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-3-hydroxybutanoate
CID 82775263

Frequently Asked Questions

What is the IUPAC name of ethyl 3-hydroxy-4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]butanoate?
The IUPAC name of ethyl 3-hydroxy-4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]butanoate (CID 82775944) is ethyl 3-hydroxy-4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]butanoate.
What is the SMILES notation for ethyl 3-hydroxy-4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]butanoate?
The canonical SMILES for ethyl 3-hydroxy-4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]butanoate is CCOC(=O)CC(O)CSc1nnc(C)o1.
What is the InChIKey of ethyl 3-hydroxy-4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]butanoate?
The InChIKey is HWOMNBYMOOPRCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O4S/c1-3-14-8(13)4-7(12)5-16-9-11-10-6(2)15-9/h7,12H,3-5H2,1-2H3.
What are the key properties of ethyl 3-hydroxy-4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]butanoate?
ethyl 3-hydroxy-4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]butanoate has a molecular weight of 246.29 g/mol, XLogP of 0.78, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hydroxy-4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]butanoate is sourced from PubChem (CID 82775944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).