2-ethyl-4-pyrimidin-2-ylsulfanylbut-2-enoic acid

C10H12N2O2S — CID 77101472

IUPAC2-ethyl-4-pyrimidin-2-ylsulfanylbut-2-enoic acid
SMILESCCC(=CCSc1ncccn1)C(=O)O
InChIInChI=1S/C10H12N2O2S/c1-2-8(9(13)14)4-7-15-10-11-5-3-6-12-10/h3-6H,2,7H2,1H3,(H,13,14)
InChIKeyXEHQTXXBEBVRCT-UHFFFAOYSA-N
MW224.29 g/mol
LogP1.99
Rot. Bonds5

About 2-ethyl-4-pyrimidin-2-ylsulfanylbut-2-enoic acid

2-ethyl-4-pyrimidin-2-ylsulfanylbut-2-enoic acid (PubChem CID 77101472) has the molecular formula C10H12N2O2S and a molecular weight of 224.29 g/mol. Its IUPAC name is 2-ethyl-4-pyrimidin-2-ylsulfanylbut-2-enoic acid.

Molecular Properties

Compound Name2-ethyl-4-pyrimidin-2-ylsulfanylbut-2-enoic acid
PubChem CID77101472
Molecular FormulaC10H12N2O2S
Molecular Weight224.29 g/mol
Exact Mass224.06
IUPAC Name2-ethyl-4-pyrimidin-2-ylsulfanylbut-2-enoic acid
SMILESCCC(=CCSc1ncccn1)C(=O)O
InChIInChI=1S/C10H12N2O2S/c1-2-8(9(13)14)4-7-15-10-11-5-3-6-12-10/h3-6H,2,7H2,1H3,(H,13,14)
InChIKeyXEHQTXXBEBVRCT-UHFFFAOYSA-N
XLogP1.99
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.29
LogP ≤ 51.99
H-Bond Donors ≤ 51
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 2-ethyl-4-pyrimidin-2-ylsulfanylbut-2-enoic acid?
The IUPAC name of 2-ethyl-4-pyrimidin-2-ylsulfanylbut-2-enoic acid (CID 77101472) is 2-ethyl-4-pyrimidin-2-ylsulfanylbut-2-enoic acid.
What is the SMILES notation for 2-ethyl-4-pyrimidin-2-ylsulfanylbut-2-enoic acid?
The canonical SMILES for 2-ethyl-4-pyrimidin-2-ylsulfanylbut-2-enoic acid is CCC(=CCSc1ncccn1)C(=O)O.
What is the InChIKey of 2-ethyl-4-pyrimidin-2-ylsulfanylbut-2-enoic acid?
The InChIKey is XEHQTXXBEBVRCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O2S/c1-2-8(9(13)14)4-7-15-10-11-5-3-6-12-10/h3-6H,2,7H2,1H3,(H,13,14).
What are the key properties of 2-ethyl-4-pyrimidin-2-ylsulfanylbut-2-enoic acid?
2-ethyl-4-pyrimidin-2-ylsulfanylbut-2-enoic acid has a molecular weight of 224.29 g/mol, XLogP of 1.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-pyrimidin-2-ylsulfanylbut-2-enoic acid is sourced from PubChem (CID 77101472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).