ethyl 2-(4-methoxyphenyl)sulfinylbutanoate

C13H18O4S — CID 64662288

IUPACethyl 2-(4-methoxyphenyl)sulfinylbutanoate
SMILESCCOC(=O)C(CC)S(=O)c1ccc(OC)cc1
InChIInChI=1S/C13H18O4S/c1-4-12(13(14)17-5-2)18(15)11-8-6-10(16-3)7-9-11/h6-9,12H,4-5H2,1-3H3
InChIKeyANNCTWGAZXNXOV-UHFFFAOYSA-N
MW270.35 g/mol
LogP2.14
Rot. Bonds6

About ethyl 2-(4-methoxyphenyl)sulfinylbutanoate

ethyl 2-(4-methoxyphenyl)sulfinylbutanoate (PubChem CID 64662288) has the molecular formula C13H18O4S and a molecular weight of 270.35 g/mol. Its IUPAC name is ethyl 2-(4-methoxyphenyl)sulfinylbutanoate.

Molecular Properties

Compound Nameethyl 2-(4-methoxyphenyl)sulfinylbutanoate
PubChem CID64662288
Molecular FormulaC13H18O4S
Molecular Weight270.35 g/mol
Exact Mass270.09
IUPAC Nameethyl 2-(4-methoxyphenyl)sulfinylbutanoate
SMILESCCOC(=O)C(CC)S(=O)c1ccc(OC)cc1
InChIInChI=1S/C13H18O4S/c1-4-12(13(14)17-5-2)18(15)11-8-6-10(16-3)7-9-11/h6-9,12H,4-5H2,1-3H3
InChIKeyANNCTWGAZXNXOV-UHFFFAOYSA-N
XLogP2.14
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(4-fluorophenyl)sulfinylbutanoate
CID 64661886
diethyl 2-methylpropanedioate;1,4-dimethoxybenzene
CID 174542706
(2S)-N-hydroxy-2-[(R)-(4-methoxyphenyl)sulfinyl]octanamide
CID 11483818
ethyl 2-naphthalen-2-ylsulfinylpentanoate
CID 83040226
ethyl 2-fluoro-3-(4-methoxyphenyl)propanoate
CID 141121137
ethyl 2-bromo-3-(4-methoxyphenyl)propanoate
CID 4737532
ethyl 2-thiophen-2-ylsulfinylbutanoate
CID 64662688
ethyl (2S)-2-(4-methoxyphenoxy)propanoate
CID 94606551
ethyl (2S)-2-methoxy-3-(4-methoxyphenyl)propanoate
CID 45101649
tetraethyl (2R,3S)-2,3-bis(4-methoxyphenyl)butane-1,1,4,4-tetracarboxylate
CID 10602909
ethyl 2-(4-methoxyphenyl)-3-methylbutanoate
CID 62395214
tert-butyl 2-(4-methoxyphenyl)sulfinylpropanoate
CID 66338151

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-methoxyphenyl)sulfinylbutanoate?
The IUPAC name of ethyl 2-(4-methoxyphenyl)sulfinylbutanoate (CID 64662288) is ethyl 2-(4-methoxyphenyl)sulfinylbutanoate.
What is the SMILES notation for ethyl 2-(4-methoxyphenyl)sulfinylbutanoate?
The canonical SMILES for ethyl 2-(4-methoxyphenyl)sulfinylbutanoate is CCOC(=O)C(CC)S(=O)c1ccc(OC)cc1.
What is the InChIKey of ethyl 2-(4-methoxyphenyl)sulfinylbutanoate?
The InChIKey is ANNCTWGAZXNXOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4S/c1-4-12(13(14)17-5-2)18(15)11-8-6-10(16-3)7-9-11/h6-9,12H,4-5H2,1-3H3.
What are the key properties of ethyl 2-(4-methoxyphenyl)sulfinylbutanoate?
ethyl 2-(4-methoxyphenyl)sulfinylbutanoate has a molecular weight of 270.35 g/mol, XLogP of 2.14, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-methoxyphenyl)sulfinylbutanoate is sourced from PubChem (CID 64662288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).