(E)-3-[5-(thiolan-2-yl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid

C9H10N2O3S — CID 81252856

IUPAC(E)-3-[5-(thiolan-2-yl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1nnc(C2CCCS2)o1
InChIInChI=1S/C9H10N2O3S/c12-8(13)4-3-7-10-11-9(14-7)6-2-1-5-15-6/h3-4,6H,1-2,5H2,(H,12,13)/b4-3+
InChIKeyQAYMLQHQIIASSI-ONEGZZNKSA-N
MW226.26 g/mol
LogP1.74
Rot. Bonds3

About (E)-3-[5-(thiolan-2-yl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid

(E)-3-[5-(thiolan-2-yl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid (PubChem CID 81252856) has the molecular formula C9H10N2O3S and a molecular weight of 226.26 g/mol. Its IUPAC name is (E)-3-[5-(thiolan-2-yl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-(thiolan-2-yl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
PubChem CID81252856
Molecular FormulaC9H10N2O3S
Molecular Weight226.26 g/mol
Exact Mass226.04
IUPAC Name(E)-3-[5-(thiolan-2-yl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1nnc(C2CCCS2)o1
InChIInChI=1S/C9H10N2O3S/c12-8(13)4-3-7-10-11-9(14-7)6-2-1-5-15-6/h3-4,6H,1-2,5H2,(H,12,13)/b4-3+
InChIKeyQAYMLQHQIIASSI-ONEGZZNKSA-N
XLogP1.74
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.26
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(thiolan-2-yl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-(thiolan-2-yl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid (CID 81252856) is (E)-3-[5-(thiolan-2-yl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-(thiolan-2-yl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-(thiolan-2-yl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid is O=C(O)/C=C/c1nnc(C2CCCS2)o1.
What is the InChIKey of (E)-3-[5-(thiolan-2-yl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid?
The InChIKey is QAYMLQHQIIASSI-ONEGZZNKSA-N. The full InChI is InChI=1S/C9H10N2O3S/c12-8(13)4-3-7-10-11-9(14-7)6-2-1-5-15-6/h3-4,6H,1-2,5H2,(H,12,13)/b4-3+.
What are the key properties of (E)-3-[5-(thiolan-2-yl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid?
(E)-3-[5-(thiolan-2-yl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid has a molecular weight of 226.26 g/mol, XLogP of 1.74, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(thiolan-2-yl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid is sourced from PubChem (CID 81252856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).