methyl 2-(2-chloro-5-fluoropyrimidin-4-yl)sulfanylacetate

C7H6ClFN2O2S — CID 79076522

IUPACmethyl 2-(2-chloro-5-fluoropyrimidin-4-yl)sulfanylacetate
SMILESCOC(=O)CSc1nc(Cl)ncc1F
InChIInChI=1S/C7H6ClFN2O2S/c1-13-5(12)3-14-6-4(9)2-10-7(8)11-6/h2H,3H2,1H3
InChIKeyNQTRERLFGSYVPJ-UHFFFAOYSA-N
MW236.65 g/mol
LogP1.53
Rot. Bonds3

About methyl 2-(2-chloro-5-fluoropyrimidin-4-yl)sulfanylacetate

methyl 2-(2-chloro-5-fluoropyrimidin-4-yl)sulfanylacetate (PubChem CID 79076522) has the molecular formula C7H6ClFN2O2S and a molecular weight of 236.65 g/mol. Its IUPAC name is methyl 2-(2-chloro-5-fluoropyrimidin-4-yl)sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-(2-chloro-5-fluoropyrimidin-4-yl)sulfanylacetate
PubChem CID79076522
Molecular FormulaC7H6ClFN2O2S
Molecular Weight236.65 g/mol
Exact Mass235.98
IUPAC Namemethyl 2-(2-chloro-5-fluoropyrimidin-4-yl)sulfanylacetate
SMILESCOC(=O)CSc1nc(Cl)ncc1F
InChIInChI=1S/C7H6ClFN2O2S/c1-13-5(12)3-14-6-4(9)2-10-7(8)11-6/h2H,3H2,1H3
InChIKeyNQTRERLFGSYVPJ-UHFFFAOYSA-N
XLogP1.53
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.65
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-chloro-5-fluoropyrimidin-4-yl)sulfanylacetate?
The IUPAC name of methyl 2-(2-chloro-5-fluoropyrimidin-4-yl)sulfanylacetate (CID 79076522) is methyl 2-(2-chloro-5-fluoropyrimidin-4-yl)sulfanylacetate.
What is the SMILES notation for methyl 2-(2-chloro-5-fluoropyrimidin-4-yl)sulfanylacetate?
The canonical SMILES for methyl 2-(2-chloro-5-fluoropyrimidin-4-yl)sulfanylacetate is COC(=O)CSc1nc(Cl)ncc1F.
What is the InChIKey of methyl 2-(2-chloro-5-fluoropyrimidin-4-yl)sulfanylacetate?
The InChIKey is NQTRERLFGSYVPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6ClFN2O2S/c1-13-5(12)3-14-6-4(9)2-10-7(8)11-6/h2H,3H2,1H3.
What are the key properties of methyl 2-(2-chloro-5-fluoropyrimidin-4-yl)sulfanylacetate?
methyl 2-(2-chloro-5-fluoropyrimidin-4-yl)sulfanylacetate has a molecular weight of 236.65 g/mol, XLogP of 1.53, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-chloro-5-fluoropyrimidin-4-yl)sulfanylacetate is sourced from PubChem (CID 79076522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).