ethyl (Z)-3-pyrimidin-2-ylsulfanylprop-2-enoate

C9H10N2O2S — CID 46702585

IUPACethyl (Z)-3-pyrimidin-2-ylsulfanylprop-2-enoate
SMILESCCOC(=O)/C=C\Sc1ncccn1
InChIInChI=1S/C9H10N2O2S/c1-2-13-8(12)4-7-14-9-10-5-3-6-11-9/h3-7H,2H2,1H3/b7-4-
InChIKeyIBXHGZHQDQAOEW-DAXSKMNVSA-N
MW210.26 g/mol
LogP1.65
Rot. Bonds4

About ethyl (Z)-3-pyrimidin-2-ylsulfanylprop-2-enoate

ethyl (Z)-3-pyrimidin-2-ylsulfanylprop-2-enoate (PubChem CID 46702585) has the molecular formula C9H10N2O2S and a molecular weight of 210.26 g/mol. Its IUPAC name is ethyl (Z)-3-pyrimidin-2-ylsulfanylprop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-pyrimidin-2-ylsulfanylprop-2-enoate
PubChem CID46702585
Molecular FormulaC9H10N2O2S
Molecular Weight210.26 g/mol
Exact Mass210.05
IUPAC Nameethyl (Z)-3-pyrimidin-2-ylsulfanylprop-2-enoate
SMILESCCOC(=O)/C=C\Sc1ncccn1
InChIInChI=1S/C9H10N2O2S/c1-2-13-8(12)4-7-14-9-10-5-3-6-11-9/h3-7H,2H2,1H3/b7-4-
InChIKeyIBXHGZHQDQAOEW-DAXSKMNVSA-N
XLogP1.65
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.26
LogP ≤ 51.65
H-Bond Donors ≤ 50
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 ethyl (Z)-3-pyrimidin-2-ylsulfanylprop-2-enoate?
The IUPAC name of ethyl (Z)-3-pyrimidin-2-ylsulfanylprop-2-enoate (CID 46702585) is ethyl (Z)-3-pyrimidin-2-ylsulfanylprop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-pyrimidin-2-ylsulfanylprop-2-enoate?
The canonical SMILES for ethyl (Z)-3-pyrimidin-2-ylsulfanylprop-2-enoate is CCOC(=O)/C=C\Sc1ncccn1.
What is the InChIKey of ethyl (Z)-3-pyrimidin-2-ylsulfanylprop-2-enoate?
The InChIKey is IBXHGZHQDQAOEW-DAXSKMNVSA-N. The full InChI is InChI=1S/C9H10N2O2S/c1-2-13-8(12)4-7-14-9-10-5-3-6-11-9/h3-7H,2H2,1H3/b7-4-.
What are the key properties of ethyl (Z)-3-pyrimidin-2-ylsulfanylprop-2-enoate?
ethyl (Z)-3-pyrimidin-2-ylsulfanylprop-2-enoate has a molecular weight of 210.26 g/mol, XLogP of 1.65, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-pyrimidin-2-ylsulfanylprop-2-enoate is sourced from PubChem (CID 46702585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).