methyl (E)-3-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)prop-2-enoate

C9H13NO2S — CID 131233386

IUPACmethyl (E)-3-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)prop-2-enoate
SMILESCOC(=O)/C=C/N1CC2CC1CS2
InChIInChI=1S/C9H13NO2S/c1-12-9(11)2-3-10-5-8-4-7(10)6-13-8/h2-3,7-8H,4-6H2,1H3/b3-2+
InChIKeyYGIBOWBJSCHYPQ-NSCUHMNNSA-N
MW199.27 g/mol
LogP0.86
Rot. Bonds2

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

methyl (E)-3-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)prop-2-enoate (PubChem CID 131233386) has the molecular formula C9H13NO2S and a molecular weight of 199.27 g/mol. Its IUPAC name is methyl (E)-3-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)prop-2-enoate
PubChem CID131233386
Molecular FormulaC9H13NO2S
Molecular Weight199.27 g/mol
Exact Mass199.07
IUPAC Namemethyl (E)-3-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)prop-2-enoate
SMILESCOC(=O)/C=C/N1CC2CC1CS2
InChIInChI=1S/C9H13NO2S/c1-12-9(11)2-3-10-5-8-4-7(10)6-13-8/h2-3,7-8H,4-6H2,1H3/b3-2+
InChIKeyYGIBOWBJSCHYPQ-NSCUHMNNSA-N
XLogP0.86
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.27
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 methyl (E)-3-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)prop-2-enoate?
The IUPAC name of methyl (E)-3-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)prop-2-enoate (CID 131233386) is methyl (E)-3-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)prop-2-enoate.
What is the SMILES notation for methyl (E)-3-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)prop-2-enoate?
The canonical SMILES for methyl (E)-3-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)prop-2-enoate is COC(=O)/C=C/N1CC2CC1CS2.
What is the InChIKey of methyl (E)-3-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)prop-2-enoate?
The InChIKey is YGIBOWBJSCHYPQ-NSCUHMNNSA-N. The full InChI is InChI=1S/C9H13NO2S/c1-12-9(11)2-3-10-5-8-4-7(10)6-13-8/h2-3,7-8H,4-6H2,1H3/b3-2+.
What are the key properties of methyl (E)-3-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)prop-2-enoate?
methyl (E)-3-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)prop-2-enoate has a molecular weight of 199.27 g/mol, XLogP of 0.86, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)prop-2-enoate is sourced from PubChem (CID 131233386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).