4-(2-methylsulfanylpyrimidin-5-yl)but-3-enoic acid

C9H10N2O2S — CID 170483203

IUPAC4-(2-methylsulfanylpyrimidin-5-yl)but-3-enoic acid
SMILESCSc1ncc(C=CCC(=O)O)cn1
InChIInChI=1S/C9H10N2O2S/c1-14-9-10-5-7(6-11-9)3-2-4-8(12)13/h2-3,5-6H,4H2,1H3,(H,12,13)
InChIKeyPYAFUMLTYAFWQT-UHFFFAOYSA-N
MW210.26 g/mol
LogP1.69
Rot. Bonds4

About 4-(2-methylsulfanylpyrimidin-5-yl)but-3-enoic acid

4-(2-methylsulfanylpyrimidin-5-yl)but-3-enoic acid (PubChem CID 170483203) has the molecular formula C9H10N2O2S and a molecular weight of 210.26 g/mol. Its IUPAC name is 4-(2-methylsulfanylpyrimidin-5-yl)but-3-enoic acid.

Molecular Properties

Compound Name4-(2-methylsulfanylpyrimidin-5-yl)but-3-enoic acid
PubChem CID170483203
Molecular FormulaC9H10N2O2S
Molecular Weight210.26 g/mol
Exact Mass210.05
IUPAC Name4-(2-methylsulfanylpyrimidin-5-yl)but-3-enoic acid
SMILESCSc1ncc(C=CCC(=O)O)cn1
InChIInChI=1S/C9H10N2O2S/c1-14-9-10-5-7(6-11-9)3-2-4-8(12)13/h2-3,5-6H,4H2,1H3,(H,12,13)
InChIKeyPYAFUMLTYAFWQT-UHFFFAOYSA-N
XLogP1.69
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.26
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(3-carboxyprop-1-enyl)-2-methylsulfanylpyrimidine-4-carboxylic acid
CID 170484133
4-(6-ethyl-3-pyridinyl)but-3-enoic acid
CID 90846718
4-(3-methylsulfanylphenyl)but-3-enoic acid
CID 170483116
ethyl 3-(2-methylsulfanylpyrimidin-5-yl)prop-2-enoate
CID 169480084
(Z)-4-(4-methylphenyl)but-3-enoic acid
CID 94034249
4-(6-amino-5-methoxy-3-pyridinyl)but-3-enoic acid
CID 170483537
4-(6-cyano-5-fluoro-3-pyridinyl)but-3-enoic acid
CID 170483507
4-(3,4,5-trifluorophenyl)but-3-enoic acid
CID 170483384
4-pyridin-3-ylbut-3-enoic acid
CID 439
4-(6-methyl-5-nitro-3-pyridinyl)but-3-enoic acid
CID 170483903
4-(2-methyl-1H-imidazol-5-yl)but-3-enoic acid
CID 170483000
4-(5-bromo-3-pyridinyl)but-3-enoic acid
CID 170484556

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylsulfanylpyrimidin-5-yl)but-3-enoic acid?
The IUPAC name of 4-(2-methylsulfanylpyrimidin-5-yl)but-3-enoic acid (CID 170483203) is 4-(2-methylsulfanylpyrimidin-5-yl)but-3-enoic acid.
What is the SMILES notation for 4-(2-methylsulfanylpyrimidin-5-yl)but-3-enoic acid?
The canonical SMILES for 4-(2-methylsulfanylpyrimidin-5-yl)but-3-enoic acid is CSc1ncc(C=CCC(=O)O)cn1.
What is the InChIKey of 4-(2-methylsulfanylpyrimidin-5-yl)but-3-enoic acid?
The InChIKey is PYAFUMLTYAFWQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O2S/c1-14-9-10-5-7(6-11-9)3-2-4-8(12)13/h2-3,5-6H,4H2,1H3,(H,12,13).
What are the key properties of 4-(2-methylsulfanylpyrimidin-5-yl)but-3-enoic acid?
4-(2-methylsulfanylpyrimidin-5-yl)but-3-enoic acid has a molecular weight of 210.26 g/mol, XLogP of 1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylsulfanylpyrimidin-5-yl)but-3-enoic acid is sourced from PubChem (CID 170483203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).