3-(4,6-dichloro-2-methylsulfanylpyrimidin-5-yl)prop-2-enoic acid

C8H6Cl2N2O2S — CID 169461203

IUPAC3-(4,6-dichloro-2-methylsulfanylpyrimidin-5-yl)prop-2-enoic acid
SMILESCSc1nc(Cl)c(C=CC(=O)O)c(Cl)n1
InChIInChI=1S/C8H6Cl2N2O2S/c1-15-8-11-6(9)4(7(10)12-8)2-3-5(13)14/h2-3H,1H3,(H,13,14)
InChIKeyFUNKNSFHEVXOMU-UHFFFAOYSA-N
MW265.12 g/mol
LogP2.60
Rot. Bonds3

About 3-(4,6-dichloro-2-methylsulfanylpyrimidin-5-yl)prop-2-enoic acid

3-(4,6-dichloro-2-methylsulfanylpyrimidin-5-yl)prop-2-enoic acid (PubChem CID 169461203) has the molecular formula C8H6Cl2N2O2S and a molecular weight of 265.12 g/mol. Its IUPAC name is 3-(4,6-dichloro-2-methylsulfanylpyrimidin-5-yl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(4,6-dichloro-2-methylsulfanylpyrimidin-5-yl)prop-2-enoic acid
PubChem CID169461203
Molecular FormulaC8H6Cl2N2O2S
Molecular Weight265.12 g/mol
Exact Mass263.95
IUPAC Name3-(4,6-dichloro-2-methylsulfanylpyrimidin-5-yl)prop-2-enoic acid
SMILESCSc1nc(Cl)c(C=CC(=O)O)c(Cl)n1
InChIInChI=1S/C8H6Cl2N2O2S/c1-15-8-11-6(9)4(7(10)12-8)2-3-5(13)14/h2-3H,1H3,(H,13,14)
InChIKeyFUNKNSFHEVXOMU-UHFFFAOYSA-N
XLogP2.60
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.12
LogP ≤ 52.60
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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Related Compounds

(E)-3-(4-bromo-2,6-dichloro-3-pyridinyl)prop-2-enoic acid
CID 175232867
3-(4,6-dichloro-2-methylsulfanylpyrimidin-5-yl)propylcarbamic acid
CID 174191947
(E)-3-(4-amino-6-chloropyrimidin-5-yl)prop-2-enoic acid
CID 143245838
(E)-3-(2-hydroxy-3,4,5,6-tetramethylphenyl)prop-2-enoic acid
CID 59881577
3-(5,6-dichloro-2-pyridinyl)prop-2-enoic acid
CID 173482984
(E)-3-(4-chloro-2-methoxy-1,3-thiazol-5-yl)prop-2-enoic acid
CID 130580216
3-(3-chloro-2,6-difluorophenyl)prop-2-enoic acid
CID 2773558
(E)-3-(2,6-dichloro-4-methoxyphenyl)prop-2-enoic acid
CID 99769967
4-chloro-5-methoxy-6-methyl-2-methylsulfanylpyrimidine
CID 118020221
(E)-3-methylsulfanylprop-2-enoic acid
CID 6441475
3-[4,6-bis(2-carboxyethenyl)triazin-5-yl]prop-2-enoic acid
CID 69125143
(E)-3-[5-chloro-3-[(2-chloro-4-methylsulfanylphenyl)methyl]-2-methylimidazol-4-yl]prop-2-enoic acid
CID 22058667

Frequently Asked Questions

What is the IUPAC name of 3-(4,6-dichloro-2-methylsulfanylpyrimidin-5-yl)prop-2-enoic acid?
The IUPAC name of 3-(4,6-dichloro-2-methylsulfanylpyrimidin-5-yl)prop-2-enoic acid (CID 169461203) is 3-(4,6-dichloro-2-methylsulfanylpyrimidin-5-yl)prop-2-enoic acid.
What is the SMILES notation for 3-(4,6-dichloro-2-methylsulfanylpyrimidin-5-yl)prop-2-enoic acid?
The canonical SMILES for 3-(4,6-dichloro-2-methylsulfanylpyrimidin-5-yl)prop-2-enoic acid is CSc1nc(Cl)c(C=CC(=O)O)c(Cl)n1.
What is the InChIKey of 3-(4,6-dichloro-2-methylsulfanylpyrimidin-5-yl)prop-2-enoic acid?
The InChIKey is FUNKNSFHEVXOMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6Cl2N2O2S/c1-15-8-11-6(9)4(7(10)12-8)2-3-5(13)14/h2-3H,1H3,(H,13,14).
What are the key properties of 3-(4,6-dichloro-2-methylsulfanylpyrimidin-5-yl)prop-2-enoic acid?
3-(4,6-dichloro-2-methylsulfanylpyrimidin-5-yl)prop-2-enoic acid has a molecular weight of 265.12 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,6-dichloro-2-methylsulfanylpyrimidin-5-yl)prop-2-enoic acid is sourced from PubChem (CID 169461203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).