(E)-3-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)prop-2-enoic acid

C8H11NO2S — CID 131233173

IUPAC(E)-3-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)prop-2-enoic acid
SMILESO=C(O)/C=C/N1CC2CC1CS2
InChIInChI=1S/C8H11NO2S/c10-8(11)1-2-9-4-7-3-6(9)5-12-7/h1-2,6-7H,3-5H2,(H,10,11)/b2-1+
InChIKeyYRMSCDKTBSEGIR-OWOJBTEDSA-N
MW185.25 g/mol
LogP0.77
Rot. Bonds2

About (E)-3-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)prop-2-enoic acid

(E)-3-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)prop-2-enoic acid (PubChem CID 131233173) has the molecular formula C8H11NO2S and a molecular weight of 185.25 g/mol. Its IUPAC name is (E)-3-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)prop-2-enoic acid
PubChem CID131233173
Molecular FormulaC8H11NO2S
Molecular Weight185.25 g/mol
Exact Mass185.05
IUPAC Name(E)-3-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)prop-2-enoic acid
SMILESO=C(O)/C=C/N1CC2CC1CS2
InChIInChI=1S/C8H11NO2S/c10-8(11)1-2-9-4-7-3-6(9)5-12-7/h1-2,6-7H,3-5H2,(H,10,11)/b2-1+
InChIKeyYRMSCDKTBSEGIR-OWOJBTEDSA-N
XLogP0.77
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.25
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)prop-2-enoic acid (CID 131233173) is (E)-3-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)prop-2-enoic acid is O=C(O)/C=C/N1CC2CC1CS2.
What is the InChIKey of (E)-3-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)prop-2-enoic acid?
The InChIKey is YRMSCDKTBSEGIR-OWOJBTEDSA-N. The full InChI is InChI=1S/C8H11NO2S/c10-8(11)1-2-9-4-7-3-6(9)5-12-7/h1-2,6-7H,3-5H2,(H,10,11)/b2-1+.
What are the key properties of (E)-3-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)prop-2-enoic acid?
(E)-3-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)prop-2-enoic acid has a molecular weight of 185.25 g/mol, XLogP of 0.77, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)prop-2-enoic acid is sourced from PubChem (CID 131233173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).