ethyl 2-(3-methylbutylsulfinyl)pentanoate

C12H24O3S — CID 107753438

IUPACethyl 2-(3-methylbutylsulfinyl)pentanoate
SMILESCCCC(C(=O)OCC)S(=O)CCC(C)C
InChIInChI=1S/C12H24O3S/c1-5-7-11(12(13)15-6-2)16(14)9-8-10(3)4/h10-11H,5-9H2,1-4H3
InChIKeyLGVSVIZRLVEVRK-UHFFFAOYSA-N
MW248.39 g/mol
LogP2.51
Rot. Bonds8

About ethyl 2-(3-methylbutylsulfinyl)pentanoate

ethyl 2-(3-methylbutylsulfinyl)pentanoate (PubChem CID 107753438) has the molecular formula C12H24O3S and a molecular weight of 248.39 g/mol. Its IUPAC name is ethyl 2-(3-methylbutylsulfinyl)pentanoate.

Molecular Properties

Compound Nameethyl 2-(3-methylbutylsulfinyl)pentanoate
PubChem CID107753438
Molecular FormulaC12H24O3S
Molecular Weight248.39 g/mol
Exact Mass248.14
IUPAC Nameethyl 2-(3-methylbutylsulfinyl)pentanoate
SMILESCCCC(C(=O)OCC)S(=O)CCC(C)C
InChIInChI=1S/C12H24O3S/c1-5-7-11(12(13)15-6-2)16(14)9-8-10(3)4/h10-11H,5-9H2,1-4H3
InChIKeyLGVSVIZRLVEVRK-UHFFFAOYSA-N
XLogP2.51
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.39
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-(3-methylbutylsulfinyl)butanoate
CID 107753433
2-(3-methylbutylsulfinyl)pentanoic acid
CID 107753421
ethyl 2-(3-methoxypropylsulfinyl)pentanoate
CID 83049773
ethyl 2-benzylsulfinylpentanoate
CID 83049453
ethyl acetate;tris(2-methylpentane)
CID 173095703
ethyl 2-methylpropanoate;pentachloro-λ5-stibane
CID 139244131
ethyl 2,6-dimethyl-3-oxoheptanoate
CID 121220972
ethyl 2-(4-methylpentoxy)pentanoate
CID 83037799
bismuthane;ethyl 6-methylheptanoate
CID 175540267
diethyl 2-methylpropanedioate;zirconium
CID 174876844
ethyl 2-(2-methylpropylamino)pentanoate
CID 61001695
ethyl 2-methylpropanoate;formic acid
CID 175762228

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-methylbutylsulfinyl)pentanoate?
The IUPAC name of ethyl 2-(3-methylbutylsulfinyl)pentanoate (CID 107753438) is ethyl 2-(3-methylbutylsulfinyl)pentanoate.
What is the SMILES notation for ethyl 2-(3-methylbutylsulfinyl)pentanoate?
The canonical SMILES for ethyl 2-(3-methylbutylsulfinyl)pentanoate is CCCC(C(=O)OCC)S(=O)CCC(C)C.
What is the InChIKey of ethyl 2-(3-methylbutylsulfinyl)pentanoate?
The InChIKey is LGVSVIZRLVEVRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O3S/c1-5-7-11(12(13)15-6-2)16(14)9-8-10(3)4/h10-11H,5-9H2,1-4H3.
What are the key properties of ethyl 2-(3-methylbutylsulfinyl)pentanoate?
ethyl 2-(3-methylbutylsulfinyl)pentanoate has a molecular weight of 248.39 g/mol, XLogP of 2.51, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-methylbutylsulfinyl)pentanoate is sourced from PubChem (CID 107753438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).