ethyl 3-pyrimidin-4-ylsulfanylpropanoate

C9H12N2O2S — CID 63697970

IUPACethyl 3-pyrimidin-4-ylsulfanylpropanoate
SMILESCCOC(=O)CCSc1ccncn1
InChIInChI=1S/C9H12N2O2S/c1-2-13-9(12)4-6-14-8-3-5-10-7-11-8/h3,5,7H,2,4,6H2,1H3
InChIKeyOXQCXVMJHADOLB-UHFFFAOYSA-N
MW212.27 g/mol
LogP1.52
Rot. Bonds5

About ethyl 3-pyrimidin-4-ylsulfanylpropanoate

ethyl 3-pyrimidin-4-ylsulfanylpropanoate (PubChem CID 63697970) has the molecular formula C9H12N2O2S and a molecular weight of 212.27 g/mol. Its IUPAC name is ethyl 3-pyrimidin-4-ylsulfanylpropanoate.

Molecular Properties

Compound Nameethyl 3-pyrimidin-4-ylsulfanylpropanoate
PubChem CID63697970
Molecular FormulaC9H12N2O2S
Molecular Weight212.27 g/mol
Exact Mass212.06
IUPAC Nameethyl 3-pyrimidin-4-ylsulfanylpropanoate
SMILESCCOC(=O)CCSc1ccncn1
InChIInChI=1S/C9H12N2O2S/c1-2-13-9(12)4-6-14-8-3-5-10-7-11-8/h3,5,7H,2,4,6H2,1H3
InChIKeyOXQCXVMJHADOLB-UHFFFAOYSA-N
XLogP1.52
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.27
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-pyrimidin-4-ylsulfanylpropanoate?
The IUPAC name of ethyl 3-pyrimidin-4-ylsulfanylpropanoate (CID 63697970) is ethyl 3-pyrimidin-4-ylsulfanylpropanoate.
What is the SMILES notation for ethyl 3-pyrimidin-4-ylsulfanylpropanoate?
The canonical SMILES for ethyl 3-pyrimidin-4-ylsulfanylpropanoate is CCOC(=O)CCSc1ccncn1.
What is the InChIKey of ethyl 3-pyrimidin-4-ylsulfanylpropanoate?
The InChIKey is OXQCXVMJHADOLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2S/c1-2-13-9(12)4-6-14-8-3-5-10-7-11-8/h3,5,7H,2,4,6H2,1H3.
What are the key properties of ethyl 3-pyrimidin-4-ylsulfanylpropanoate?
ethyl 3-pyrimidin-4-ylsulfanylpropanoate has a molecular weight of 212.27 g/mol, XLogP of 1.52, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-pyrimidin-4-ylsulfanylpropanoate is sourced from PubChem (CID 63697970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).