[2-(4-chloropyrimidin-5-yl)-2-methylsulfanylethyl] formate

C8H9ClN2O2S — CID 174485925

IUPAC[2-(4-chloropyrimidin-5-yl)-2-methylsulfanylethyl] formate
SMILESCSC(COC=O)c1cncnc1Cl
InChIInChI=1S/C8H9ClN2O2S/c1-14-7(3-13-5-12)6-2-10-4-11-8(6)9/h2,4-5,7H,3H2,1H3
InChIKeyZSHIPCMVVGOQBR-UHFFFAOYSA-N
MW232.69 g/mol
LogP1.71
Rot. Bonds5

About [2-(4-chloropyrimidin-5-yl)-2-methylsulfanylethyl] formate

[2-(4-chloropyrimidin-5-yl)-2-methylsulfanylethyl] formate (PubChem CID 174485925) has the molecular formula C8H9ClN2O2S and a molecular weight of 232.69 g/mol. Its IUPAC name is [2-(4-chloropyrimidin-5-yl)-2-methylsulfanylethyl] formate.

Molecular Properties

Compound Name[2-(4-chloropyrimidin-5-yl)-2-methylsulfanylethyl] formate
PubChem CID174485925
Molecular FormulaC8H9ClN2O2S
Molecular Weight232.69 g/mol
Exact Mass232.01
IUPAC Name[2-(4-chloropyrimidin-5-yl)-2-methylsulfanylethyl] formate
SMILESCSC(COC=O)c1cncnc1Cl
InChIInChI=1S/C8H9ClN2O2S/c1-14-7(3-13-5-12)6-2-10-4-11-8(6)9/h2,4-5,7H,3H2,1H3
InChIKeyZSHIPCMVVGOQBR-UHFFFAOYSA-N
XLogP1.71
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.69
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(4-chloropyrimidin-5-yl)-2-methylsulfanylethyl] formate?
The IUPAC name of [2-(4-chloropyrimidin-5-yl)-2-methylsulfanylethyl] formate (CID 174485925) is [2-(4-chloropyrimidin-5-yl)-2-methylsulfanylethyl] formate.
What is the SMILES notation for [2-(4-chloropyrimidin-5-yl)-2-methylsulfanylethyl] formate?
The canonical SMILES for [2-(4-chloropyrimidin-5-yl)-2-methylsulfanylethyl] formate is CSC(COC=O)c1cncnc1Cl.
What is the InChIKey of [2-(4-chloropyrimidin-5-yl)-2-methylsulfanylethyl] formate?
The InChIKey is ZSHIPCMVVGOQBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClN2O2S/c1-14-7(3-13-5-12)6-2-10-4-11-8(6)9/h2,4-5,7H,3H2,1H3.
What are the key properties of [2-(4-chloropyrimidin-5-yl)-2-methylsulfanylethyl] formate?
[2-(4-chloropyrimidin-5-yl)-2-methylsulfanylethyl] formate has a molecular weight of 232.69 g/mol, XLogP of 1.71, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloropyrimidin-5-yl)-2-methylsulfanylethyl] formate is sourced from PubChem (CID 174485925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).