3-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-2-methyl-2-phenylpropanoic acid

C15H18N2O3S — CID 65131137

IUPAC3-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-2-methyl-2-phenylpropanoic acid
SMILESCCSCc1noc(CC(C)(C(=O)O)c2ccccc2)n1
InChIInChI=1S/C15H18N2O3S/c1-3-21-10-12-16-13(20-17-12)9-15(2,14(18)19)11-7-5-4-6-8-11/h4-8H,3,9-10H2,1-2H3,(H,18,19)
InChIKeyPIVLFKREOYBISQ-UHFFFAOYSA-N
MW306.39 g/mol
LogP2.91
Rot. Bonds7

About 3-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-2-methyl-2-phenylpropanoic acid

3-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-2-methyl-2-phenylpropanoic acid (PubChem CID 65131137) has the molecular formula C15H18N2O3S and a molecular weight of 306.39 g/mol. Its IUPAC name is 3-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-2-methyl-2-phenylpropanoic acid.

Molecular Properties

Compound Name3-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-2-methyl-2-phenylpropanoic acid
PubChem CID65131137
Molecular FormulaC15H18N2O3S
Molecular Weight306.39 g/mol
Exact Mass306.10
IUPAC Name3-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-2-methyl-2-phenylpropanoic acid
SMILESCCSCc1noc(CC(C)(C(=O)O)c2ccccc2)n1
InChIInChI=1S/C15H18N2O3S/c1-3-21-10-12-16-13(20-17-12)9-15(2,14(18)19)11-7-5-4-6-8-11/h4-8H,3,9-10H2,1-2H3,(H,18,19)
InChIKeyPIVLFKREOYBISQ-UHFFFAOYSA-N
XLogP2.91
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]-2-methyl-2-phenylpropanoic acid
CID 116799750
3-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)-2-methyl-2-phenylpropanoic acid
CID 63717960
N-[[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 65130461
1-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-one
CID 65130266
[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methanol
CID 65129843
4-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butanoic acid
CID 65130840
3-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-one
CID 65129486
3-(1,3-benzoxazol-2-yl)-2-methyl-2-phenylpropanoic acid
CID 43471005
2-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-methyl-1-phenylethanamine
CID 65130327
[2-[[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]phenyl]methanamine
CID 81318061
2,3-dimethyl-2-[[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]butanoic acid
CID 65138451
N-[2-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methylaniline
CID 65130527

Frequently Asked Questions

What is the IUPAC name of 3-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-2-methyl-2-phenylpropanoic acid?
The IUPAC name of 3-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-2-methyl-2-phenylpropanoic acid (CID 65131137) is 3-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-2-methyl-2-phenylpropanoic acid.
What is the SMILES notation for 3-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-2-methyl-2-phenylpropanoic acid?
The canonical SMILES for 3-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-2-methyl-2-phenylpropanoic acid is CCSCc1noc(CC(C)(C(=O)O)c2ccccc2)n1.
What is the InChIKey of 3-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-2-methyl-2-phenylpropanoic acid?
The InChIKey is PIVLFKREOYBISQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3S/c1-3-21-10-12-16-13(20-17-12)9-15(2,14(18)19)11-7-5-4-6-8-11/h4-8H,3,9-10H2,1-2H3,(H,18,19).
What are the key properties of 3-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-2-methyl-2-phenylpropanoic acid?
3-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-2-methyl-2-phenylpropanoic acid has a molecular weight of 306.39 g/mol, XLogP of 2.91, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-2-methyl-2-phenylpropanoic acid is sourced from PubChem (CID 65131137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).