2-[[3-(3-phenylpentan-3-yl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid

C15H18N2O3S — CID 63081195

IUPAC2-[[3-(3-phenylpentan-3-yl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid
SMILESCCC(CC)(c1ccccc1)c1noc(SCC(=O)O)n1
InChIInChI=1S/C15H18N2O3S/c1-3-15(4-2,11-8-6-5-7-9-11)13-16-14(20-17-13)21-10-12(18)19/h5-9H,3-4,10H2,1-2H3,(H,18,19)
InChIKeyAYWDOVHSRKMZLI-UHFFFAOYSA-N
MW306.39 g/mol
LogP3.35
Rot. Bonds7

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

2-[[3-(3-phenylpentan-3-yl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid (PubChem CID 63081195) has the molecular formula C15H18N2O3S and a molecular weight of 306.39 g/mol. Its IUPAC name is 2-[[3-(3-phenylpentan-3-yl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[3-(3-phenylpentan-3-yl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid
PubChem CID63081195
Molecular FormulaC15H18N2O3S
Molecular Weight306.39 g/mol
Exact Mass306.10
IUPAC Name2-[[3-(3-phenylpentan-3-yl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid
SMILESCCC(CC)(c1ccccc1)c1noc(SCC(=O)O)n1
InChIInChI=1S/C15H18N2O3S/c1-3-15(4-2,11-8-6-5-7-9-11)13-16-14(20-17-13)21-10-12(18)19/h5-9H,3-4,10H2,1-2H3,(H,18,19)
InChIKeyAYWDOVHSRKMZLI-UHFFFAOYSA-N
XLogP3.35
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 ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3-phenylpentan-3-yl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[3-(3-phenylpentan-3-yl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid (CID 63081195) is 2-[[3-(3-phenylpentan-3-yl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[3-(3-phenylpentan-3-yl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[3-(3-phenylpentan-3-yl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid is CCC(CC)(c1ccccc1)c1noc(SCC(=O)O)n1.
What is the InChIKey of 2-[[3-(3-phenylpentan-3-yl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid?
The InChIKey is AYWDOVHSRKMZLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3S/c1-3-15(4-2,11-8-6-5-7-9-11)13-16-14(20-17-13)21-10-12(18)19/h5-9H,3-4,10H2,1-2H3,(H,18,19).
What are the key properties of 2-[[3-(3-phenylpentan-3-yl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid?
2-[[3-(3-phenylpentan-3-yl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid has a molecular weight of 306.39 g/mol, XLogP of 3.35, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(3-phenylpentan-3-yl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid is sourced from PubChem (CID 63081195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).