5-chloro-2-prop-2-enylsulfanylpyrimidine-4-carboxylic acid

C8H7ClN2O2S — CID 83777150

IUPAC5-chloro-2-prop-2-enylsulfanylpyrimidine-4-carboxylic acid
SMILESC=CCSc1ncc(Cl)c(C(=O)O)n1
InChIInChI=1S/C8H7ClN2O2S/c1-2-3-14-8-10-4-5(9)6(11-8)7(12)13/h2,4H,1,3H2,(H,12,13)
InChIKeyGJBVYFHAFSXNOM-UHFFFAOYSA-N
MW230.68 g/mol
LogP2.11
Rot. Bonds4

About 5-chloro-2-prop-2-enylsulfanylpyrimidine-4-carboxylic acid

5-chloro-2-prop-2-enylsulfanylpyrimidine-4-carboxylic acid (PubChem CID 83777150) has the molecular formula C8H7ClN2O2S and a molecular weight of 230.68 g/mol. Its IUPAC name is 5-chloro-2-prop-2-enylsulfanylpyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name5-chloro-2-prop-2-enylsulfanylpyrimidine-4-carboxylic acid
PubChem CID83777150
Molecular FormulaC8H7ClN2O2S
Molecular Weight230.68 g/mol
Exact Mass229.99
IUPAC Name5-chloro-2-prop-2-enylsulfanylpyrimidine-4-carboxylic acid
SMILESC=CCSc1ncc(Cl)c(C(=O)O)n1
InChIInChI=1S/C8H7ClN2O2S/c1-2-3-14-8-10-4-5(9)6(11-8)7(12)13/h2,4H,1,3H2,(H,12,13)
InChIKeyGJBVYFHAFSXNOM-UHFFFAOYSA-N
XLogP2.11
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.68
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-prop-2-enylsulfanylpyrimidine-4-carboxylic acid?
The IUPAC name of 5-chloro-2-prop-2-enylsulfanylpyrimidine-4-carboxylic acid (CID 83777150) is 5-chloro-2-prop-2-enylsulfanylpyrimidine-4-carboxylic acid.
What is the SMILES notation for 5-chloro-2-prop-2-enylsulfanylpyrimidine-4-carboxylic acid?
The canonical SMILES for 5-chloro-2-prop-2-enylsulfanylpyrimidine-4-carboxylic acid is C=CCSc1ncc(Cl)c(C(=O)O)n1.
What is the InChIKey of 5-chloro-2-prop-2-enylsulfanylpyrimidine-4-carboxylic acid?
The InChIKey is GJBVYFHAFSXNOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClN2O2S/c1-2-3-14-8-10-4-5(9)6(11-8)7(12)13/h2,4H,1,3H2,(H,12,13).
What are the key properties of 5-chloro-2-prop-2-enylsulfanylpyrimidine-4-carboxylic acid?
5-chloro-2-prop-2-enylsulfanylpyrimidine-4-carboxylic acid has a molecular weight of 230.68 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-prop-2-enylsulfanylpyrimidine-4-carboxylic acid is sourced from PubChem (CID 83777150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).