ethyl 2-benzylsulfinylpentanoate

C14H20O3S — CID 83049453

IUPACethyl 2-benzylsulfinylpentanoate
SMILESCCCC(C(=O)OCC)S(=O)Cc1ccccc1
InChIInChI=1S/C14H20O3S/c1-3-8-13(14(15)17-4-2)18(16)11-12-9-6-5-7-10-12/h5-7,9-10,13H,3-4,8,11H2,1-2H3
InChIKeyNZQXWODDHBVRGB-UHFFFAOYSA-N
MW268.38 g/mol
LogP2.67
Rot. Bonds7

About ethyl 2-benzylsulfinylpentanoate

ethyl 2-benzylsulfinylpentanoate (PubChem CID 83049453) has the molecular formula C14H20O3S and a molecular weight of 268.38 g/mol. Its IUPAC name is ethyl 2-benzylsulfinylpentanoate.

Molecular Properties

Compound Nameethyl 2-benzylsulfinylpentanoate
PubChem CID83049453
Molecular FormulaC14H20O3S
Molecular Weight268.38 g/mol
Exact Mass268.11
IUPAC Nameethyl 2-benzylsulfinylpentanoate
SMILESCCCC(C(=O)OCC)S(=O)Cc1ccccc1
InChIInChI=1S/C14H20O3S/c1-3-8-13(14(15)17-4-2)18(16)11-12-9-6-5-7-10-12/h5-7,9-10,13H,3-4,8,11H2,1-2H3
InChIKeyNZQXWODDHBVRGB-UHFFFAOYSA-N
XLogP2.67
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-benzylsulfinyl-1-phenylbutan-1-one
CID 64640654
ethyl 2-(3-methylbutylsulfinyl)pentanoate
CID 107753438
ethyl 2-benzyl-3-hydroxyhexanoate
CID 134853996
ethyl 2-naphthalen-2-ylsulfinylpentanoate
CID 83040226
ethyl (2R)-2-hydroxy-4-phenylbutanoate
CID 2733848
2-[(3-methylphenyl)methylsulfinyl]hexanoic acid
CID 113373680
ethyl 2-benzyl-3-sulfonylpropanoate;guanidine
CID 86751650
(2S)-2-benzyl-3-ethoxy-3-oxopropanoic acid
CID 879209
ethyl (2R,3R)-2-benzyl-3,4-dimethylpentanoate
CID 11459321
2-[(3-methylphenyl)methylsulfinyl]butanoic acid
CID 62766231
ethyl 3-[(3-methylphenyl)methylsulfinyl]butanoate
CID 62766410
2-benzyl-3-ethoxy-3-oxopropanoic acid;ethane
CID 91542343

Frequently Asked Questions

What is the IUPAC name of ethyl 2-benzylsulfinylpentanoate?
The IUPAC name of ethyl 2-benzylsulfinylpentanoate (CID 83049453) is ethyl 2-benzylsulfinylpentanoate.
What is the SMILES notation for ethyl 2-benzylsulfinylpentanoate?
The canonical SMILES for ethyl 2-benzylsulfinylpentanoate is CCCC(C(=O)OCC)S(=O)Cc1ccccc1.
What is the InChIKey of ethyl 2-benzylsulfinylpentanoate?
The InChIKey is NZQXWODDHBVRGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3S/c1-3-8-13(14(15)17-4-2)18(16)11-12-9-6-5-7-10-12/h5-7,9-10,13H,3-4,8,11H2,1-2H3.
What are the key properties of ethyl 2-benzylsulfinylpentanoate?
ethyl 2-benzylsulfinylpentanoate has a molecular weight of 268.38 g/mol, XLogP of 2.67, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-benzylsulfinylpentanoate is sourced from PubChem (CID 83049453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).