ethyl 2-[2-(4-cyanophenyl)-2-oxoethyl]sulfanylacetate

C13H13NO3S — CID 43425755

IUPACethyl 2-[2-(4-cyanophenyl)-2-oxoethyl]sulfanylacetate
SMILESCCOC(=O)CSCC(=O)c1ccc(C#N)cc1
InChIInChI=1S/C13H13NO3S/c1-2-17-13(16)9-18-8-12(15)11-5-3-10(7-14)4-6-11/h3-6H,2,8-9H2,1H3
InChIKeyXYGILLQJINHZKE-UHFFFAOYSA-N
MW263.32 g/mol
LogP2.04
Rot. Bonds6

About ethyl 2-[2-(4-cyanophenyl)-2-oxoethyl]sulfanylacetate

ethyl 2-[2-(4-cyanophenyl)-2-oxoethyl]sulfanylacetate (PubChem CID 43425755) has the molecular formula C13H13NO3S and a molecular weight of 263.32 g/mol. Its IUPAC name is ethyl 2-[2-(4-cyanophenyl)-2-oxoethyl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[2-(4-cyanophenyl)-2-oxoethyl]sulfanylacetate
PubChem CID43425755
Molecular FormulaC13H13NO3S
Molecular Weight263.32 g/mol
Exact Mass263.06
IUPAC Nameethyl 2-[2-(4-cyanophenyl)-2-oxoethyl]sulfanylacetate
SMILESCCOC(=O)CSCC(=O)c1ccc(C#N)cc1
InChIInChI=1S/C13H13NO3S/c1-2-17-13(16)9-18-8-12(15)11-5-3-10(7-14)4-6-11/h3-6H,2,8-9H2,1H3
InChIKeyXYGILLQJINHZKE-UHFFFAOYSA-N
XLogP2.04
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylacetate
CID 14923350
ethyl 2-[2-(4-cyanoanilino)-2-oxoethyl]sulfanylacetate
CID 4089203
ethyl 4-(azanylidyne(113C)methyl)benzoate
CID 10442221
methyl 3-[2-[4-(4-cyanophenyl)phenyl]-2-oxoethyl]sulfanylpropanoate
CID 18933525
4-[2-(3-methylbutylsulfanyl)acetyl]benzonitrile
CID 107752768
ethyl 2-[2-(3-chlorophenyl)-2-oxoethyl]sulfanylacetate
CID 43218423
ethyl 4-(4-cyanobenzoyl)benzoate
CID 11471481
ethyl 2-[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl]sulfanylacetate
CID 43801783
4-[2-(furan-2-ylmethylsulfanyl)acetyl]benzonitrile
CID 43225023
ethyl 2-[2-(2-methylphenyl)-2-oxoethyl]sulfanylacetate
CID 43801780
ethyl 2-(2-chloro-4-cyanophenyl)sulfanylacetate
CID 63088722
4-(4-propanoylphenoxy)benzonitrile
CID 103604232

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(4-cyanophenyl)-2-oxoethyl]sulfanylacetate?
The IUPAC name of ethyl 2-[2-(4-cyanophenyl)-2-oxoethyl]sulfanylacetate (CID 43425755) is ethyl 2-[2-(4-cyanophenyl)-2-oxoethyl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[2-(4-cyanophenyl)-2-oxoethyl]sulfanylacetate?
The canonical SMILES for ethyl 2-[2-(4-cyanophenyl)-2-oxoethyl]sulfanylacetate is CCOC(=O)CSCC(=O)c1ccc(C#N)cc1.
What is the InChIKey of ethyl 2-[2-(4-cyanophenyl)-2-oxoethyl]sulfanylacetate?
The InChIKey is XYGILLQJINHZKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3S/c1-2-17-13(16)9-18-8-12(15)11-5-3-10(7-14)4-6-11/h3-6H,2,8-9H2,1H3.
What are the key properties of ethyl 2-[2-(4-cyanophenyl)-2-oxoethyl]sulfanylacetate?
ethyl 2-[2-(4-cyanophenyl)-2-oxoethyl]sulfanylacetate has a molecular weight of 263.32 g/mol, XLogP of 2.04, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(4-cyanophenyl)-2-oxoethyl]sulfanylacetate is sourced from PubChem (CID 43425755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).