ethyl 2-(6-chloro-2-propan-2-ylpyrimidin-4-yl)sulfanylacetate

C11H15ClN2O2S — CID 80950959

IUPACethyl 2-(6-chloro-2-propan-2-ylpyrimidin-4-yl)sulfanylacetate
SMILESCCOC(=O)CSc1cc(Cl)nc(C(C)C)n1
InChIInChI=1S/C11H15ClN2O2S/c1-4-16-10(15)6-17-9-5-8(12)13-11(14-9)7(2)3/h5,7H,4,6H2,1-3H3
InChIKeySOSOLTOWXCJALP-UHFFFAOYSA-N
MW274.77 g/mol
LogP2.91
Rot. Bonds5

About ethyl 2-(6-chloro-2-propan-2-ylpyrimidin-4-yl)sulfanylacetate

ethyl 2-(6-chloro-2-propan-2-ylpyrimidin-4-yl)sulfanylacetate (PubChem CID 80950959) has the molecular formula C11H15ClN2O2S and a molecular weight of 274.77 g/mol. Its IUPAC name is ethyl 2-(6-chloro-2-propan-2-ylpyrimidin-4-yl)sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-(6-chloro-2-propan-2-ylpyrimidin-4-yl)sulfanylacetate
PubChem CID80950959
Molecular FormulaC11H15ClN2O2S
Molecular Weight274.77 g/mol
Exact Mass274.05
IUPAC Nameethyl 2-(6-chloro-2-propan-2-ylpyrimidin-4-yl)sulfanylacetate
SMILESCCOC(=O)CSc1cc(Cl)nc(C(C)C)n1
InChIInChI=1S/C11H15ClN2O2S/c1-4-16-10(15)6-17-9-5-8(12)13-11(14-9)7(2)3/h5,7H,4,6H2,1-3H3
InChIKeySOSOLTOWXCJALP-UHFFFAOYSA-N
XLogP2.91
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.77
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(6-chloro-2-propan-2-ylpyrimidin-4-yl)sulfanylacetate?
The IUPAC name of ethyl 2-(6-chloro-2-propan-2-ylpyrimidin-4-yl)sulfanylacetate (CID 80950959) is ethyl 2-(6-chloro-2-propan-2-ylpyrimidin-4-yl)sulfanylacetate.
What is the SMILES notation for ethyl 2-(6-chloro-2-propan-2-ylpyrimidin-4-yl)sulfanylacetate?
The canonical SMILES for ethyl 2-(6-chloro-2-propan-2-ylpyrimidin-4-yl)sulfanylacetate is CCOC(=O)CSc1cc(Cl)nc(C(C)C)n1.
What is the InChIKey of ethyl 2-(6-chloro-2-propan-2-ylpyrimidin-4-yl)sulfanylacetate?
The InChIKey is SOSOLTOWXCJALP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2O2S/c1-4-16-10(15)6-17-9-5-8(12)13-11(14-9)7(2)3/h5,7H,4,6H2,1-3H3.
What are the key properties of ethyl 2-(6-chloro-2-propan-2-ylpyrimidin-4-yl)sulfanylacetate?
ethyl 2-(6-chloro-2-propan-2-ylpyrimidin-4-yl)sulfanylacetate has a molecular weight of 274.77 g/mol, XLogP of 2.91, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(6-chloro-2-propan-2-ylpyrimidin-4-yl)sulfanylacetate is sourced from PubChem (CID 80950959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).