ethyl (2S)-2-(4,6-dichloropyrimidin-2-yl)sulfanylbutanoate

C10H12Cl2N2O2S — CID 125472288

IUPACethyl (2S)-2-(4,6-dichloropyrimidin-2-yl)sulfanylbutanoate
SMILESCCOC(=O)[C@H](CC)Sc1nc(Cl)cc(Cl)n1
InChIInChI=1S/C10H12Cl2N2O2S/c1-3-6(9(15)16-4-2)17-10-13-7(11)5-8(12)14-10/h5-6H,3-4H2,1-2H3/t6-/m0/s1
InChIKeyXHYYBDMVKXPUBF-LURJTMIESA-N
MW295.19 g/mol
LogP3.22
Rot. Bonds5

About ethyl (2S)-2-(4,6-dichloropyrimidin-2-yl)sulfanylbutanoate

ethyl (2S)-2-(4,6-dichloropyrimidin-2-yl)sulfanylbutanoate (PubChem CID 125472288) has the molecular formula C10H12Cl2N2O2S and a molecular weight of 295.19 g/mol. Its IUPAC name is ethyl (2S)-2-(4,6-dichloropyrimidin-2-yl)sulfanylbutanoate.

Molecular Properties

Compound Nameethyl (2S)-2-(4,6-dichloropyrimidin-2-yl)sulfanylbutanoate
PubChem CID125472288
Molecular FormulaC10H12Cl2N2O2S
Molecular Weight295.19 g/mol
Exact Mass294.00
IUPAC Nameethyl (2S)-2-(4,6-dichloropyrimidin-2-yl)sulfanylbutanoate
SMILESCCOC(=O)[C@H](CC)Sc1nc(Cl)cc(Cl)n1
InChIInChI=1S/C10H12Cl2N2O2S/c1-3-6(9(15)16-4-2)17-10-13-7(11)5-8(12)14-10/h5-6H,3-4H2,1-2H3/t6-/m0/s1
InChIKeyXHYYBDMVKXPUBF-LURJTMIESA-N
XLogP3.22
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.19
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-(4,6-dichloropyrimidin-2-yl)sulfanylbutanoate?
The IUPAC name of ethyl (2S)-2-(4,6-dichloropyrimidin-2-yl)sulfanylbutanoate (CID 125472288) is ethyl (2S)-2-(4,6-dichloropyrimidin-2-yl)sulfanylbutanoate.
What is the SMILES notation for ethyl (2S)-2-(4,6-dichloropyrimidin-2-yl)sulfanylbutanoate?
The canonical SMILES for ethyl (2S)-2-(4,6-dichloropyrimidin-2-yl)sulfanylbutanoate is CCOC(=O)[C@H](CC)Sc1nc(Cl)cc(Cl)n1.
What is the InChIKey of ethyl (2S)-2-(4,6-dichloropyrimidin-2-yl)sulfanylbutanoate?
The InChIKey is XHYYBDMVKXPUBF-LURJTMIESA-N. The full InChI is InChI=1S/C10H12Cl2N2O2S/c1-3-6(9(15)16-4-2)17-10-13-7(11)5-8(12)14-10/h5-6H,3-4H2,1-2H3/t6-/m0/s1.
What are the key properties of ethyl (2S)-2-(4,6-dichloropyrimidin-2-yl)sulfanylbutanoate?
ethyl (2S)-2-(4,6-dichloropyrimidin-2-yl)sulfanylbutanoate has a molecular weight of 295.19 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-(4,6-dichloropyrimidin-2-yl)sulfanylbutanoate is sourced from PubChem (CID 125472288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).