[2-(4-chloropyrimidin-5-yl)-2-sulfanylethyl] formate;methane

C8H11ClN2O2S — CID 174578363

IUPAC[2-(4-chloropyrimidin-5-yl)-2-sulfanylethyl] formate;methane
SMILESC.O=COCC(S)c1cncnc1Cl
InChIInChI=1S/C7H7ClN2O2S.CH4/c8-7-5(1-9-3-10-7)6(13)2-12-4-11;/h1,3-4,6,13H,2H2;1H4
InChIKeyGFMXCDBNRMQFMA-UHFFFAOYSA-N
MW234.71 g/mol
LogP1.91
Rot. Bonds4

About [2-(4-chloropyrimidin-5-yl)-2-sulfanylethyl] formate;methane

[2-(4-chloropyrimidin-5-yl)-2-sulfanylethyl] formate;methane (PubChem CID 174578363) has the molecular formula C8H11ClN2O2S and a molecular weight of 234.71 g/mol. Its IUPAC name is [2-(4-chloropyrimidin-5-yl)-2-sulfanylethyl] formate;methane.

Molecular Properties

Compound Name[2-(4-chloropyrimidin-5-yl)-2-sulfanylethyl] formate;methane
PubChem CID174578363
Molecular FormulaC8H11ClN2O2S
Molecular Weight234.71 g/mol
Exact Mass234.02
IUPAC Name[2-(4-chloropyrimidin-5-yl)-2-sulfanylethyl] formate;methane
SMILESC.O=COCC(S)c1cncnc1Cl
InChIInChI=1S/C7H7ClN2O2S.CH4/c8-7-5(1-9-3-10-7)6(13)2-12-4-11;/h1,3-4,6,13H,2H2;1H4
InChIKeyGFMXCDBNRMQFMA-UHFFFAOYSA-N
XLogP1.91
TPSA52.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.71
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze [2-(4-chloropyrimidin-5-yl)-2-sulfanylethyl] formate;methane with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-(4-chloropyrimidin-5-yl)-2-sulfanylethyl] formate;methane?
The IUPAC name of [2-(4-chloropyrimidin-5-yl)-2-sulfanylethyl] formate;methane (CID 174578363) is [2-(4-chloropyrimidin-5-yl)-2-sulfanylethyl] formate;methane.
What is the SMILES notation for [2-(4-chloropyrimidin-5-yl)-2-sulfanylethyl] formate;methane?
The canonical SMILES for [2-(4-chloropyrimidin-5-yl)-2-sulfanylethyl] formate;methane is C.O=COCC(S)c1cncnc1Cl.
What is the InChIKey of [2-(4-chloropyrimidin-5-yl)-2-sulfanylethyl] formate;methane?
The InChIKey is GFMXCDBNRMQFMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClN2O2S.CH4/c8-7-5(1-9-3-10-7)6(13)2-12-4-11;/h1,3-4,6,13H,2H2;1H4.
What are the key properties of [2-(4-chloropyrimidin-5-yl)-2-sulfanylethyl] formate;methane?
[2-(4-chloropyrimidin-5-yl)-2-sulfanylethyl] formate;methane has a molecular weight of 234.71 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloropyrimidin-5-yl)-2-sulfanylethyl] formate;methane is sourced from PubChem (CID 174578363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).