2-(4,6-dichloropyrimidin-2-yl)sulfanylethyl acetate

C8H8Cl2N2O2S — CID 127259110

IUPAC2-(4,6-dichloropyrimidin-2-yl)sulfanylethyl acetate
SMILESCC(=O)OCCSc1nc(Cl)cc(Cl)n1
InChIInChI=1S/C8H8Cl2N2O2S/c1-5(13)14-2-3-15-8-11-6(9)4-7(10)12-8/h4H,2-3H2,1H3
InChIKeyVRKIBUUGFPNGFM-UHFFFAOYSA-N
MW267.14 g/mol
LogP2.44
Rot. Bonds4

About 2-(4,6-dichloropyrimidin-2-yl)sulfanylethyl acetate

2-(4,6-dichloropyrimidin-2-yl)sulfanylethyl acetate (PubChem CID 127259110) has the molecular formula C8H8Cl2N2O2S and a molecular weight of 267.14 g/mol. Its IUPAC name is 2-(4,6-dichloropyrimidin-2-yl)sulfanylethyl acetate.

Molecular Properties

Compound Name2-(4,6-dichloropyrimidin-2-yl)sulfanylethyl acetate
PubChem CID127259110
Molecular FormulaC8H8Cl2N2O2S
Molecular Weight267.14 g/mol
Exact Mass265.97
IUPAC Name2-(4,6-dichloropyrimidin-2-yl)sulfanylethyl acetate
SMILESCC(=O)OCCSc1nc(Cl)cc(Cl)n1
InChIInChI=1S/C8H8Cl2N2O2S/c1-5(13)14-2-3-15-8-11-6(9)4-7(10)12-8/h4H,2-3H2,1H3
InChIKeyVRKIBUUGFPNGFM-UHFFFAOYSA-N
XLogP2.44
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.14
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4,6-dichloropyrimidin-2-yl)sulfanylethyl acetate?
The IUPAC name of 2-(4,6-dichloropyrimidin-2-yl)sulfanylethyl acetate (CID 127259110) is 2-(4,6-dichloropyrimidin-2-yl)sulfanylethyl acetate.
What is the SMILES notation for 2-(4,6-dichloropyrimidin-2-yl)sulfanylethyl acetate?
The canonical SMILES for 2-(4,6-dichloropyrimidin-2-yl)sulfanylethyl acetate is CC(=O)OCCSc1nc(Cl)cc(Cl)n1.
What is the InChIKey of 2-(4,6-dichloropyrimidin-2-yl)sulfanylethyl acetate?
The InChIKey is VRKIBUUGFPNGFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8Cl2N2O2S/c1-5(13)14-2-3-15-8-11-6(9)4-7(10)12-8/h4H,2-3H2,1H3.
What are the key properties of 2-(4,6-dichloropyrimidin-2-yl)sulfanylethyl acetate?
2-(4,6-dichloropyrimidin-2-yl)sulfanylethyl acetate has a molecular weight of 267.14 g/mol, XLogP of 2.44, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-dichloropyrimidin-2-yl)sulfanylethyl acetate is sourced from PubChem (CID 127259110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).