ethyl 2-(benzenesulfinyl)-2-methylpropanoate

C12H16O3S — CID 14906951

IUPACethyl 2-(benzenesulfinyl)-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)S(=O)c1ccccc1
InChIInChI=1S/C12H16O3S/c1-4-15-11(13)12(2,3)16(14)10-8-6-5-7-9-10/h5-9H,4H2,1-3H3
InChIKeyQWKQVLXGIWXKDW-UHFFFAOYSA-N
MW240.32 g/mol
LogP2.14
Rot. Bonds4

About ethyl 2-(benzenesulfinyl)-2-methylpropanoate

ethyl 2-(benzenesulfinyl)-2-methylpropanoate (PubChem CID 14906951) has the molecular formula C12H16O3S and a molecular weight of 240.32 g/mol. Its IUPAC name is ethyl 2-(benzenesulfinyl)-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-(benzenesulfinyl)-2-methylpropanoate
PubChem CID14906951
Molecular FormulaC12H16O3S
Molecular Weight240.32 g/mol
Exact Mass240.08
IUPAC Nameethyl 2-(benzenesulfinyl)-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)S(=O)c1ccccc1
InChIInChI=1S/C12H16O3S/c1-4-15-11(13)12(2,3)16(14)10-8-6-5-7-9-10/h5-9H,4H2,1-3H3
InChIKeyQWKQVLXGIWXKDW-UHFFFAOYSA-N
XLogP2.14
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.32
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (2S)-2-amino-2-phenylpropanoate
CID 86615568
ethyl 2,2,3-trimethyl-4-oxo-4-phenylbutanoate
CID 101353023
ethyl 3-(benzenesulfinyl)-2,2-difluorooctanoate
CID 10958527
ethyl (2S)-2-bromo-2-methyl-3-oxo-3-phenylpropanoate
CID 101364316
ethyl (2S)-2-hydroxy-2-methyl-3-oxo-3-phenylpropanoate
CID 131869499
ethyl (2S)-2-nitro-2-phenylpropanoate
CID 129363800
ethyl 2-methyl-2-([1,3]thiazolo[5,4-b]pyridin-2-ylsulfinyl)propanoate
CID 15035781
diethyl 2-iodo-2-phenylpropanedioate
CID 168868817
diethyl 2,2-bis(3,3-dimethyl-2-oxo-1-phenylbutyl)propanedioate
CID 57350685
ethyl 2-ethoxy-2-phenylbutanoate
CID 141059319
(4-ethoxy-2-hydroxy-3,3-dimethyl-4-oxobutyl) benzoate
CID 11403242
ethyl 2-hydroxy-2-phenylmethoxypropanoate
CID 18454908

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(benzenesulfinyl)-2-methylpropanoate?
The IUPAC name of ethyl 2-(benzenesulfinyl)-2-methylpropanoate (CID 14906951) is ethyl 2-(benzenesulfinyl)-2-methylpropanoate.
What is the SMILES notation for ethyl 2-(benzenesulfinyl)-2-methylpropanoate?
The canonical SMILES for ethyl 2-(benzenesulfinyl)-2-methylpropanoate is CCOC(=O)C(C)(C)S(=O)c1ccccc1.
What is the InChIKey of ethyl 2-(benzenesulfinyl)-2-methylpropanoate?
The InChIKey is QWKQVLXGIWXKDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3S/c1-4-15-11(13)12(2,3)16(14)10-8-6-5-7-9-10/h5-9H,4H2,1-3H3.
What are the key properties of ethyl 2-(benzenesulfinyl)-2-methylpropanoate?
ethyl 2-(benzenesulfinyl)-2-methylpropanoate has a molecular weight of 240.32 g/mol, XLogP of 2.14, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(benzenesulfinyl)-2-methylpropanoate is sourced from PubChem (CID 14906951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).