methyl 3-(2-chloro-5-fluoropyrimidin-4-yl)sulfanylpropanoate

C8H8ClFN2O2S — CID 79076419

IUPACmethyl 3-(2-chloro-5-fluoropyrimidin-4-yl)sulfanylpropanoate
SMILESCOC(=O)CCSc1nc(Cl)ncc1F
InChIInChI=1S/C8H8ClFN2O2S/c1-14-6(13)2-3-15-7-5(10)4-11-8(9)12-7/h4H,2-3H2,1H3
InChIKeyJROOCRZMNSETJX-UHFFFAOYSA-N
MW250.68 g/mol
LogP1.92
Rot. Bonds4

About methyl 3-(2-chloro-5-fluoropyrimidin-4-yl)sulfanylpropanoate

methyl 3-(2-chloro-5-fluoropyrimidin-4-yl)sulfanylpropanoate (PubChem CID 79076419) has the molecular formula C8H8ClFN2O2S and a molecular weight of 250.68 g/mol. Its IUPAC name is methyl 3-(2-chloro-5-fluoropyrimidin-4-yl)sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 3-(2-chloro-5-fluoropyrimidin-4-yl)sulfanylpropanoate
PubChem CID79076419
Molecular FormulaC8H8ClFN2O2S
Molecular Weight250.68 g/mol
Exact Mass250.00
IUPAC Namemethyl 3-(2-chloro-5-fluoropyrimidin-4-yl)sulfanylpropanoate
SMILESCOC(=O)CCSc1nc(Cl)ncc1F
InChIInChI=1S/C8H8ClFN2O2S/c1-14-6(13)2-3-15-7-5(10)4-11-8(9)12-7/h4H,2-3H2,1H3
InChIKeyJROOCRZMNSETJX-UHFFFAOYSA-N
XLogP1.92
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.68
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-Chloro-5-fluoro-4-(methylsulfanyl)pyrimidine
CID 13608251
Methyl 3-((2-chloropyrimidin-4-yl)sulfanyl)propanoate
CID 60726932
2-Chloro-4-ethylsulfanyl-5-fluoropyrimidine
CID 13530705
Tert-butyl 3-(2-chloro-5-fluoropyrimidin-4-yl)sulfanylazetidine-1-carboxylate
CID 118464452
1-[3-(2-Chloro-5-fluoropyrimidin-4-yl)sulfanylazetidin-1-yl]ethanone
CID 118464496
3-(5-Fluoropyrimidin-2-yl)sulfanyl-2,2-dimethylpropanoic acid
CID 142476095
Ethyl (2-methylthio-5-cyanopyrimidinyl-4-thio)acetate
CID 129786004
Ethyl fluoro(4-pyrimidinylsulfanyl)acetate
CID 14944016
2-[5-Methyl-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetic acid
CID 43829381
4-Tert-butylsulfanyl-2-chloro-5-fluoropyrimidine
CID 79075264
2-Chloro-5-fluoro-4-propylsulfanylpyrimidine
CID 79075373
2-Chloro-5-fluoro-4-(3-methoxypropylsulfanyl)pyrimidine
CID 79075378

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-chloro-5-fluoropyrimidin-4-yl)sulfanylpropanoate?
The IUPAC name of methyl 3-(2-chloro-5-fluoropyrimidin-4-yl)sulfanylpropanoate (CID 79076419) is methyl 3-(2-chloro-5-fluoropyrimidin-4-yl)sulfanylpropanoate.
What is the SMILES notation for methyl 3-(2-chloro-5-fluoropyrimidin-4-yl)sulfanylpropanoate?
The canonical SMILES for methyl 3-(2-chloro-5-fluoropyrimidin-4-yl)sulfanylpropanoate is COC(=O)CCSc1nc(Cl)ncc1F.
What is the InChIKey of methyl 3-(2-chloro-5-fluoropyrimidin-4-yl)sulfanylpropanoate?
The InChIKey is JROOCRZMNSETJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClFN2O2S/c1-14-6(13)2-3-15-7-5(10)4-11-8(9)12-7/h4H,2-3H2,1H3.
What are the key properties of methyl 3-(2-chloro-5-fluoropyrimidin-4-yl)sulfanylpropanoate?
methyl 3-(2-chloro-5-fluoropyrimidin-4-yl)sulfanylpropanoate has a molecular weight of 250.68 g/mol, XLogP of 1.92, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-chloro-5-fluoropyrimidin-4-yl)sulfanylpropanoate is sourced from PubChem (CID 79076419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).