ethyl 2-(3-methylbutylsulfinyl)butanoate

C11H22O3S — CID 107753433

IUPACethyl 2-(3-methylbutylsulfinyl)butanoate
SMILESCCOC(=O)C(CC)S(=O)CCC(C)C
InChIInChI=1S/C11H22O3S/c1-5-10(11(12)14-6-2)15(13)8-7-9(3)4/h9-10H,5-8H2,1-4H3
InChIKeyQREGZHCNJPCBEJ-UHFFFAOYSA-N
MW234.36 g/mol
LogP2.12
Rot. Bonds7

About ethyl 2-(3-methylbutylsulfinyl)butanoate

ethyl 2-(3-methylbutylsulfinyl)butanoate (PubChem CID 107753433) has the molecular formula C11H22O3S and a molecular weight of 234.36 g/mol. Its IUPAC name is ethyl 2-(3-methylbutylsulfinyl)butanoate.

Molecular Properties

Compound Nameethyl 2-(3-methylbutylsulfinyl)butanoate
PubChem CID107753433
Molecular FormulaC11H22O3S
Molecular Weight234.36 g/mol
Exact Mass234.13
IUPAC Nameethyl 2-(3-methylbutylsulfinyl)butanoate
SMILESCCOC(=O)C(CC)S(=O)CCC(C)C
InChIInChI=1S/C11H22O3S/c1-5-10(11(12)14-6-2)15(13)8-7-9(3)4/h9-10H,5-8H2,1-4H3
InChIKeyQREGZHCNJPCBEJ-UHFFFAOYSA-N
XLogP2.12
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.36
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-(3-methylbutylsulfinyl)pentanoate
CID 107753438
2-(3-methylbutylsulfinyl)pentanoic acid
CID 107753421
ethyl 2-(3-methoxypropylsulfinyl)pentanoate
CID 83049773
ethyl acetate;tris(2-methylpentane)
CID 173095703
2-propylsulfinylbutanoic acid
CID 61304744
ethyl 2-methyl-3-[2-methylpropyl(pentan-3-yl)amino]propanoate
CID 79483065
2-(1-oxo-1-propan-2-yloxybutan-2-yl)sulfinylacetic acid
CID 123103561
ethyl 2,6-dimethyl-3-oxoheptanoate
CID 121220972
ethyl 2-(4-methylpentoxy)pentanoate
CID 83037799
ethyl 3-methyl-2-(propoxycarbonylamino)pentanoate
CID 6424721
ethyl 2,3-dimethylpentanoate
CID 55255239
ethane;ethyl 2-methylbutanoate
CID 144747106

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-methylbutylsulfinyl)butanoate?
The IUPAC name of ethyl 2-(3-methylbutylsulfinyl)butanoate (CID 107753433) is ethyl 2-(3-methylbutylsulfinyl)butanoate.
What is the SMILES notation for ethyl 2-(3-methylbutylsulfinyl)butanoate?
The canonical SMILES for ethyl 2-(3-methylbutylsulfinyl)butanoate is CCOC(=O)C(CC)S(=O)CCC(C)C.
What is the InChIKey of ethyl 2-(3-methylbutylsulfinyl)butanoate?
The InChIKey is QREGZHCNJPCBEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O3S/c1-5-10(11(12)14-6-2)15(13)8-7-9(3)4/h9-10H,5-8H2,1-4H3.
What are the key properties of ethyl 2-(3-methylbutylsulfinyl)butanoate?
ethyl 2-(3-methylbutylsulfinyl)butanoate has a molecular weight of 234.36 g/mol, XLogP of 2.12, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-methylbutylsulfinyl)butanoate is sourced from PubChem (CID 107753433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).