methyl 2-[4-cyano-3-(2-methoxy-2-oxoethyl)sulfanylphenyl]sulfanylacetate

C13H13NO4S2 — CID 728891

IUPACmethyl 2-[4-cyano-3-(2-methoxy-2-oxoethyl)sulfanylphenyl]sulfanylacetate
SMILESCOC(=O)CSc1ccc(C#N)c(SCC(=O)OC)c1
InChIInChI=1S/C13H13NO4S2/c1-17-12(15)7-19-10-4-3-9(6-14)11(5-10)20-8-13(16)18-2/h3-5H,7-8H2,1-2H3
InChIKeyVXNYDOWOXFFSOQ-UHFFFAOYSA-N
MW311.38 g/mol
LogP2.09
Rot. Bonds6

About methyl 2-[4-cyano-3-(2-methoxy-2-oxoethyl)sulfanylphenyl]sulfanylacetate

methyl 2-[4-cyano-3-(2-methoxy-2-oxoethyl)sulfanylphenyl]sulfanylacetate (PubChem CID 728891) has the molecular formula C13H13NO4S2 and a molecular weight of 311.38 g/mol. Its IUPAC name is methyl 2-[4-cyano-3-(2-methoxy-2-oxoethyl)sulfanylphenyl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[4-cyano-3-(2-methoxy-2-oxoethyl)sulfanylphenyl]sulfanylacetate
PubChem CID728891
Molecular FormulaC13H13NO4S2
Molecular Weight311.38 g/mol
Exact Mass311.03
IUPAC Namemethyl 2-[4-cyano-3-(2-methoxy-2-oxoethyl)sulfanylphenyl]sulfanylacetate
SMILESCOC(=O)CSc1ccc(C#N)c(SCC(=O)OC)c1
InChIInChI=1S/C13H13NO4S2/c1-17-12(15)7-19-10-4-3-9(6-14)11(5-10)20-8-13(16)18-2/h3-5H,7-8H2,1-2H3
InChIKeyVXNYDOWOXFFSOQ-UHFFFAOYSA-N
XLogP2.09
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-cyano-3-(2-methoxy-2-oxoethyl)sulfanylphenyl]sulfanylacetate?
The IUPAC name of methyl 2-[4-cyano-3-(2-methoxy-2-oxoethyl)sulfanylphenyl]sulfanylacetate (CID 728891) is methyl 2-[4-cyano-3-(2-methoxy-2-oxoethyl)sulfanylphenyl]sulfanylacetate.
What is the SMILES notation for methyl 2-[4-cyano-3-(2-methoxy-2-oxoethyl)sulfanylphenyl]sulfanylacetate?
The canonical SMILES for methyl 2-[4-cyano-3-(2-methoxy-2-oxoethyl)sulfanylphenyl]sulfanylacetate is COC(=O)CSc1ccc(C#N)c(SCC(=O)OC)c1.
What is the InChIKey of methyl 2-[4-cyano-3-(2-methoxy-2-oxoethyl)sulfanylphenyl]sulfanylacetate?
The InChIKey is VXNYDOWOXFFSOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4S2/c1-17-12(15)7-19-10-4-3-9(6-14)11(5-10)20-8-13(16)18-2/h3-5H,7-8H2,1-2H3.
What are the key properties of methyl 2-[4-cyano-3-(2-methoxy-2-oxoethyl)sulfanylphenyl]sulfanylacetate?
methyl 2-[4-cyano-3-(2-methoxy-2-oxoethyl)sulfanylphenyl]sulfanylacetate has a molecular weight of 311.38 g/mol, XLogP of 2.09, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-cyano-3-(2-methoxy-2-oxoethyl)sulfanylphenyl]sulfanylacetate is sourced from PubChem (CID 728891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).