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

C14H18N2O3S — CID 62955462

IUPAC2-[[3-(1-adamantyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nc(C23CC4CC(CC(C4)C2)C3)no1
InChIInChI=1S/C14H18N2O3S/c17-11(18)7-20-13-15-12(16-19-13)14-4-8-1-9(5-14)3-10(2-8)6-14/h8-10H,1-7H2,(H,17,18)
InChIKeyAFJKXOJPGQREEE-UHFFFAOYSA-N
MW294.38 g/mol
LogP2.71
Rot. Bonds4

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

2-[[3-(1-adamantyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid (PubChem CID 62955462) has the molecular formula C14H18N2O3S and a molecular weight of 294.38 g/mol. Its IUPAC name is 2-[[3-(1-adamantyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[3-(1-adamantyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid
PubChem CID62955462
Molecular FormulaC14H18N2O3S
Molecular Weight294.38 g/mol
Exact Mass294.10
IUPAC Name2-[[3-(1-adamantyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nc(C23CC4CC(CC(C4)C2)C3)no1
InChIInChI=1S/C14H18N2O3S/c17-11(18)7-20-13-15-12(16-19-13)14-4-8-1-9(5-14)3-10(2-8)6-14/h8-10H,1-7H2,(H,17,18)
InChIKeyAFJKXOJPGQREEE-UHFFFAOYSA-N
XLogP2.71
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(1-adamantyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[3-(1-adamantyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid (CID 62955462) is 2-[[3-(1-adamantyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[3-(1-adamantyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[3-(1-adamantyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid is O=C(O)CSc1nc(C23CC4CC(CC(C4)C2)C3)no1.
What is the InChIKey of 2-[[3-(1-adamantyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid?
The InChIKey is AFJKXOJPGQREEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3S/c17-11(18)7-20-13-15-12(16-19-13)14-4-8-1-9(5-14)3-10(2-8)6-14/h8-10H,1-7H2,(H,17,18).
What are the key properties of 2-[[3-(1-adamantyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid?
2-[[3-(1-adamantyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid has a molecular weight of 294.38 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(1-adamantyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid is sourced from PubChem (CID 62955462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).