2-ethoxy-4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]butanoic acid

C9H14N2O4S — CID 63097909

IUPAC2-ethoxy-4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]butanoic acid
SMILESCCOC(CCSc1nnc(C)o1)C(=O)O
InChIInChI=1S/C9H14N2O4S/c1-3-14-7(8(12)13)4-5-16-9-11-10-6(2)15-9/h7H,3-5H2,1-2H3,(H,12,13)
InChIKeyKOJAZFKSVISCPC-UHFFFAOYSA-N
MW246.29 g/mol
LogP1.35
Rot. Bonds7

About 2-ethoxy-4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]butanoic acid

2-ethoxy-4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]butanoic acid (PubChem CID 63097909) has the molecular formula C9H14N2O4S and a molecular weight of 246.29 g/mol. Its IUPAC name is 2-ethoxy-4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]butanoic acid.

Molecular Properties

Compound Name2-ethoxy-4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]butanoic acid
PubChem CID63097909
Molecular FormulaC9H14N2O4S
Molecular Weight246.29 g/mol
Exact Mass246.07
IUPAC Name2-ethoxy-4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]butanoic acid
SMILESCCOC(CCSc1nnc(C)o1)C(=O)O
InChIInChI=1S/C9H14N2O4S/c1-3-14-7(8(12)13)4-5-16-9-11-10-6(2)15-9/h7H,3-5H2,1-2H3,(H,12,13)
InChIKeyKOJAZFKSVISCPC-UHFFFAOYSA-N
XLogP1.35
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.29
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[(5-Methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]oxolane-2-carboxylic acid
CID 62299227
2-Ethoxy-3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]propanoic acid
CID 63097737
2-Ethoxy-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]butanoic acid
CID 63098255
2-[[5-(2-Methylsulfanylethyl)-1,3,4-oxadiazol-2-yl]methoxy]acetic acid
CID 64168387
Methyl 2-hydroxy-2-methyl-3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]propanoate
CID 64470756
Ethyl 3-hydroxy-4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]butanoate
CID 82775944
2-[[5-(1-Methoxyethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
CID 104095421
Ethyl 5-(3-butoxy-2-hydroxypropyl)sulfanyl-1,3,4-oxadiazole-2-carboxylate
CID 107262249
2-[[5-(Propoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
CID 107939330
2-[[5-(Propan-2-yloxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
CID 112602931
2-[(5-Ethoxycarbonyl-1,3,4-oxadiazol-2-yl)sulfanyl]butanoic acid
CID 116699698
Ethyl 5-(2-hydroxy-3-methoxypropyl)sulfanyl-1,3,4-oxadiazole-2-carboxylate
CID 116699719

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]butanoic acid?
The IUPAC name of 2-ethoxy-4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]butanoic acid (CID 63097909) is 2-ethoxy-4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]butanoic acid.
What is the SMILES notation for 2-ethoxy-4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]butanoic acid?
The canonical SMILES for 2-ethoxy-4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]butanoic acid is CCOC(CCSc1nnc(C)o1)C(=O)O.
What is the InChIKey of 2-ethoxy-4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]butanoic acid?
The InChIKey is KOJAZFKSVISCPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O4S/c1-3-14-7(8(12)13)4-5-16-9-11-10-6(2)15-9/h7H,3-5H2,1-2H3,(H,12,13).
What are the key properties of 2-ethoxy-4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]butanoic acid?
2-ethoxy-4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]butanoic acid has a molecular weight of 246.29 g/mol, XLogP of 1.35, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]butanoic acid is sourced from PubChem (CID 63097909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).