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

C14H14N2O3S — CID 104570752

IUPAC2-[[3-(1-phenylcyclopropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid
SMILESO=C(O)CSCc1nc(C2(c3ccccc3)CC2)no1
InChIInChI=1S/C14H14N2O3S/c17-12(18)9-20-8-11-15-13(16-19-11)14(6-7-14)10-4-2-1-3-5-10/h1-5H,6-9H2,(H,17,18)
InChIKeyBLKUSWMZUCIZQP-UHFFFAOYSA-N
MW290.34 g/mol
LogP2.47
Rot. Bonds6

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

2-[[3-(1-phenylcyclopropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid (PubChem CID 104570752) has the molecular formula C14H14N2O3S and a molecular weight of 290.34 g/mol. Its IUPAC name is 2-[[3-(1-phenylcyclopropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[3-(1-phenylcyclopropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid
PubChem CID104570752
Molecular FormulaC14H14N2O3S
Molecular Weight290.34 g/mol
Exact Mass290.07
IUPAC Name2-[[3-(1-phenylcyclopropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid
SMILESO=C(O)CSCc1nc(C2(c3ccccc3)CC2)no1
InChIInChI=1S/C14H14N2O3S/c17-12(18)9-20-8-11-15-13(16-19-11)14(6-7-14)10-4-2-1-3-5-10/h1-5H,6-9H2,(H,17,18)
InChIKeyBLKUSWMZUCIZQP-UHFFFAOYSA-N
XLogP2.47
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(1-phenylcyclopropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid?
The IUPAC name of 2-[[3-(1-phenylcyclopropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid (CID 104570752) is 2-[[3-(1-phenylcyclopropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid.
What is the SMILES notation for 2-[[3-(1-phenylcyclopropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid?
The canonical SMILES for 2-[[3-(1-phenylcyclopropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid is O=C(O)CSCc1nc(C2(c3ccccc3)CC2)no1.
What is the InChIKey of 2-[[3-(1-phenylcyclopropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid?
The InChIKey is BLKUSWMZUCIZQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3S/c17-12(18)9-20-8-11-15-13(16-19-11)14(6-7-14)10-4-2-1-3-5-10/h1-5H,6-9H2,(H,17,18).
What are the key properties of 2-[[3-(1-phenylcyclopropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid?
2-[[3-(1-phenylcyclopropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid has a molecular weight of 290.34 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(1-phenylcyclopropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid is sourced from PubChem (CID 104570752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).