2-[[3-(2-phenylpropan-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid

C14H16N2O3S — CID 104570751

IUPAC2-[[3-(2-phenylpropan-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid
SMILESCC(C)(c1ccccc1)c1noc(CSCC(=O)O)n1
InChIInChI=1S/C14H16N2O3S/c1-14(2,10-6-4-3-5-7-10)13-15-11(19-16-13)8-20-9-12(17)18/h3-7H,8-9H2,1-2H3,(H,17,18)
InChIKeyWXKRKVARIJXXNT-UHFFFAOYSA-N
MW292.36 g/mol
LogP2.71
Rot. Bonds6

About 2-[[3-(2-phenylpropan-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid

2-[[3-(2-phenylpropan-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid (PubChem CID 104570751) has the molecular formula C14H16N2O3S and a molecular weight of 292.36 g/mol. Its IUPAC name is 2-[[3-(2-phenylpropan-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[3-(2-phenylpropan-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid
PubChem CID104570751
Molecular FormulaC14H16N2O3S
Molecular Weight292.36 g/mol
Exact Mass292.09
IUPAC Name2-[[3-(2-phenylpropan-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid
SMILESCC(C)(c1ccccc1)c1noc(CSCC(=O)O)n1
InChIInChI=1S/C14H16N2O3S/c1-14(2,10-6-4-3-5-7-10)13-15-11(19-16-13)8-20-9-12(17)18/h3-7H,8-9H2,1-2H3,(H,17,18)
InChIKeyWXKRKVARIJXXNT-UHFFFAOYSA-N
XLogP2.71
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[3-(2-phenylpropan-2-yl)-1,2,4-oxadiazol-5-yl]acetate
CID 79474440
3-[3-(2-phenylpropan-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-ol
CID 79200821
5-(2-chloroethyl)-3-(2-phenylpropan-2-yl)-1,2,4-oxadiazole
CID 63084325
3,3-dimethyl-1-[3-(2-phenylpropan-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-ol
CID 63349675
2-[[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid
CID 104570809
N,3-dimethyl-1-[3-(2-phenylpropan-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 63349856
2-[[3-(1-phenylcyclopropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid
CID 104570752
2-[[3-[2-(4-fluorophenyl)propan-2-yl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile
CID 106525403
2-[[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid
CID 113427915
1-[[3-(2-phenylpropan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]pyrazol-4-amine
CID 63085525
2-[[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid
CID 136984587
2-[[3-(1,2,3,4-tetrahydronaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid
CID 104570800

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2-phenylpropan-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid?
The IUPAC name of 2-[[3-(2-phenylpropan-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid (CID 104570751) is 2-[[3-(2-phenylpropan-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid.
What is the SMILES notation for 2-[[3-(2-phenylpropan-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid?
The canonical SMILES for 2-[[3-(2-phenylpropan-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid is CC(C)(c1ccccc1)c1noc(CSCC(=O)O)n1.
What is the InChIKey of 2-[[3-(2-phenylpropan-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid?
The InChIKey is WXKRKVARIJXXNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3S/c1-14(2,10-6-4-3-5-7-10)13-15-11(19-16-13)8-20-9-12(17)18/h3-7H,8-9H2,1-2H3,(H,17,18).
What are the key properties of 2-[[3-(2-phenylpropan-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid?
2-[[3-(2-phenylpropan-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid has a molecular weight of 292.36 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2-phenylpropan-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid is sourced from PubChem (CID 104570751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).