[hydroxy-(2-methylsulfanylpyrimidin-4-yl)methyl] propanoate

C9H12N2O3S — CID 22005502

IUPAC[hydroxy-(2-methylsulfanylpyrimidin-4-yl)methyl] propanoate
SMILESCCC(=O)OC(O)c1ccnc(SC)n1
InChIInChI=1S/C9H12N2O3S/c1-3-7(12)14-8(13)6-4-5-10-9(11-6)15-2/h4-5,8,13H,3H2,1-2H3
InChIKeyJSBSJIDNPRGSGL-UHFFFAOYSA-N
MW228.27 g/mol
LogP1.14
Rot. Bonds4

About [hydroxy-(2-methylsulfanylpyrimidin-4-yl)methyl] propanoate

[hydroxy-(2-methylsulfanylpyrimidin-4-yl)methyl] propanoate (PubChem CID 22005502) has the molecular formula C9H12N2O3S and a molecular weight of 228.27 g/mol. Its IUPAC name is [hydroxy-(2-methylsulfanylpyrimidin-4-yl)methyl] propanoate.

Molecular Properties

Compound Name[hydroxy-(2-methylsulfanylpyrimidin-4-yl)methyl] propanoate
PubChem CID22005502
Molecular FormulaC9H12N2O3S
Molecular Weight228.27 g/mol
Exact Mass228.06
IUPAC Name[hydroxy-(2-methylsulfanylpyrimidin-4-yl)methyl] propanoate
SMILESCCC(=O)OC(O)c1ccnc(SC)n1
InChIInChI=1S/C9H12N2O3S/c1-3-7(12)14-8(13)6-4-5-10-9(11-6)15-2/h4-5,8,13H,3H2,1-2H3
InChIKeyJSBSJIDNPRGSGL-UHFFFAOYSA-N
XLogP1.14
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.27
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [hydroxy-(2-methylsulfanylpyrimidin-4-yl)methyl] propanoate?
The IUPAC name of [hydroxy-(2-methylsulfanylpyrimidin-4-yl)methyl] propanoate (CID 22005502) is [hydroxy-(2-methylsulfanylpyrimidin-4-yl)methyl] propanoate.
What is the SMILES notation for [hydroxy-(2-methylsulfanylpyrimidin-4-yl)methyl] propanoate?
The canonical SMILES for [hydroxy-(2-methylsulfanylpyrimidin-4-yl)methyl] propanoate is CCC(=O)OC(O)c1ccnc(SC)n1.
What is the InChIKey of [hydroxy-(2-methylsulfanylpyrimidin-4-yl)methyl] propanoate?
The InChIKey is JSBSJIDNPRGSGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3S/c1-3-7(12)14-8(13)6-4-5-10-9(11-6)15-2/h4-5,8,13H,3H2,1-2H3.
What are the key properties of [hydroxy-(2-methylsulfanylpyrimidin-4-yl)methyl] propanoate?
[hydroxy-(2-methylsulfanylpyrimidin-4-yl)methyl] propanoate has a molecular weight of 228.27 g/mol, XLogP of 1.14, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [hydroxy-(2-methylsulfanylpyrimidin-4-yl)methyl] propanoate is sourced from PubChem (CID 22005502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).