methyl 3-(6-fluoropyrimidin-4-yl)sulfanylpropanoate

C8H9FN2O2S — CID 115417330

IUPACmethyl 3-(6-fluoropyrimidin-4-yl)sulfanylpropanoate
SMILESCOC(=O)CCSc1cc(F)ncn1
InChIInChI=1S/C8H9FN2O2S/c1-13-8(12)2-3-14-7-4-6(9)10-5-11-7/h4-5H,2-3H2,1H3
InChIKeyIZPJIOLRIQGAKL-UHFFFAOYSA-N
MW216.24 g/mol
LogP1.27
Rot. Bonds4

About methyl 3-(6-fluoropyrimidin-4-yl)sulfanylpropanoate

methyl 3-(6-fluoropyrimidin-4-yl)sulfanylpropanoate (PubChem CID 115417330) has the molecular formula C8H9FN2O2S and a molecular weight of 216.24 g/mol. Its IUPAC name is methyl 3-(6-fluoropyrimidin-4-yl)sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 3-(6-fluoropyrimidin-4-yl)sulfanylpropanoate
PubChem CID115417330
Molecular FormulaC8H9FN2O2S
Molecular Weight216.24 g/mol
Exact Mass216.04
IUPAC Namemethyl 3-(6-fluoropyrimidin-4-yl)sulfanylpropanoate
SMILESCOC(=O)CCSc1cc(F)ncn1
InChIInChI=1S/C8H9FN2O2S/c1-13-8(12)2-3-14-7-4-6(9)10-5-11-7/h4-5H,2-3H2,1H3
InChIKeyIZPJIOLRIQGAKL-UHFFFAOYSA-N
XLogP1.27
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 3-(6-fluoropyrimidin-4-yl)sulfanylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Acetic acid, ((6-(1-piperidinyl)-4-pyrimidinyl)thio)-, methyl ester
CID 56946
Acetic acid, ((6-(dimethylamino)-4-pyrimidinyl)thio)-, methyl ester
CID 3024452
Acetic acid, ((6-(4-morpholinyl)-4-pyrimidinyl)thio)-, methyl ester
CID 3024453
Methyl 3-((2-chloropyrimidin-4-yl)sulfanyl)propanoate
CID 60726932
2-[2-(Carboxymethylthio)pyrimidin-4-ylthio]acetic acid
CID 24321007
(6-Chloro-4-pyrimidinylthio)acetic acid ethyl ester
CID 12617581
4-Fluoro-6-(methylsulfanyl)pyrimidine
CID 115417338
4,6-Bis(ethoxycarbonylmethylthio)pyrimidine
CID 13350612
Ethyl fluoro(4-pyrimidinylsulfanyl)acetate
CID 14944016
4,4,4-Trifluoro-3-pyrimidin-4-ylsulfanylbutanoic acid
CID 63697682
Methyl 3-(2-chloro-5-fluoropyrimidin-4-yl)sulfanylpropanoate
CID 79076419
Methyl 2-(2-chloro-5-fluoropyrimidin-4-yl)sulfanylacetate
CID 79076522

Frequently Asked Questions

What is the IUPAC name of methyl 3-(6-fluoropyrimidin-4-yl)sulfanylpropanoate?
The IUPAC name of methyl 3-(6-fluoropyrimidin-4-yl)sulfanylpropanoate (CID 115417330) is methyl 3-(6-fluoropyrimidin-4-yl)sulfanylpropanoate.
What is the SMILES notation for methyl 3-(6-fluoropyrimidin-4-yl)sulfanylpropanoate?
The canonical SMILES for methyl 3-(6-fluoropyrimidin-4-yl)sulfanylpropanoate is COC(=O)CCSc1cc(F)ncn1.
What is the InChIKey of methyl 3-(6-fluoropyrimidin-4-yl)sulfanylpropanoate?
The InChIKey is IZPJIOLRIQGAKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9FN2O2S/c1-13-8(12)2-3-14-7-4-6(9)10-5-11-7/h4-5H,2-3H2,1H3.
What are the key properties of methyl 3-(6-fluoropyrimidin-4-yl)sulfanylpropanoate?
methyl 3-(6-fluoropyrimidin-4-yl)sulfanylpropanoate has a molecular weight of 216.24 g/mol, XLogP of 1.27, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(6-fluoropyrimidin-4-yl)sulfanylpropanoate is sourced from PubChem (CID 115417330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).