ethyl 2-tert-butylsulfinyl-3-hydroxyhexanoate

C12H24O4S — CID 131855371

IUPACethyl 2-tert-butylsulfinyl-3-hydroxyhexanoate
SMILESCCCC(O)C(C(=O)OCC)S(=O)C(C)(C)C
InChIInChI=1S/C12H24O4S/c1-6-8-9(13)10(11(14)16-7-2)17(15)12(3,4)5/h9-10,13H,6-8H2,1-5H3
InChIKeyWTNCFMTVOJYKBW-UHFFFAOYSA-N
MW264.39 g/mol
LogP1.63
Rot. Bonds6

About ethyl 2-tert-butylsulfinyl-3-hydroxyhexanoate

ethyl 2-tert-butylsulfinyl-3-hydroxyhexanoate (PubChem CID 131855371) has the molecular formula C12H24O4S and a molecular weight of 264.39 g/mol. Its IUPAC name is ethyl 2-tert-butylsulfinyl-3-hydroxyhexanoate.

Molecular Properties

Compound Nameethyl 2-tert-butylsulfinyl-3-hydroxyhexanoate
PubChem CID131855371
Molecular FormulaC12H24O4S
Molecular Weight264.39 g/mol
Exact Mass264.14
IUPAC Nameethyl 2-tert-butylsulfinyl-3-hydroxyhexanoate
SMILESCCCC(O)C(C(=O)OCC)S(=O)C(C)(C)C
InChIInChI=1S/C12H24O4S/c1-6-8-9(13)10(11(14)16-7-2)17(15)12(3,4)5/h9-10,13H,6-8H2,1-5H3
InChIKeyWTNCFMTVOJYKBW-UHFFFAOYSA-N
XLogP1.63
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (2R,3S)-3-hydroxythiane-2-carboxylate
CID 11789997
6-Acetylthio-3-hydroxyhexanoic acid
CID 89709423
methyl (2S,3R)-2-ethylsulfanyl-2-fluoro-3-hydroxyhexanoate
CID 21673938
methyl (2S,3S)-2-ethylsulfanyl-2-fluoro-3-hydroxyhexanoate
CID 21673939
methyl (2R,3S)-2-tert-butylsulfinyl-2-fluoro-3-hydroxyoctanoate
CID 101056685
methyl (2R,3S)-2-tert-butylsulfinyl-2-fluoro-3-hydroxy-5-methylhexanoate
CID 101056688
methyl (2R,3S)-2-tert-butylsulfinyl-2-fluoro-3-hydroxyhexanoate
CID 101056689
methyl (2S,3S)-2-tert-butylsulfinyl-2-fluoro-3-hydroxyoctanoate
CID 101056692
methyl (2S,3S)-2-tert-butylsulfinyl-2-fluoro-3-hydroxy-5-methylhexanoate
CID 101056693
methyl (2S,3S)-2-tert-butylsulfinyl-2-fluoro-3-hydroxyhexanoate
CID 101056694
methyl (2R)-2-ethylsulfanyl-2-fluoro-3-hydroxyhexanoate
CID 102533422
Ethyl 2-fluoro-3-hydroxy-6-methylsulfanylhexanoate
CID 103090357

Frequently Asked Questions

What is the IUPAC name of ethyl 2-tert-butylsulfinyl-3-hydroxyhexanoate?
The IUPAC name of ethyl 2-tert-butylsulfinyl-3-hydroxyhexanoate (CID 131855371) is ethyl 2-tert-butylsulfinyl-3-hydroxyhexanoate.
What is the SMILES notation for ethyl 2-tert-butylsulfinyl-3-hydroxyhexanoate?
The canonical SMILES for ethyl 2-tert-butylsulfinyl-3-hydroxyhexanoate is CCCC(O)C(C(=O)OCC)S(=O)C(C)(C)C.
What is the InChIKey of ethyl 2-tert-butylsulfinyl-3-hydroxyhexanoate?
The InChIKey is WTNCFMTVOJYKBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O4S/c1-6-8-9(13)10(11(14)16-7-2)17(15)12(3,4)5/h9-10,13H,6-8H2,1-5H3.
What are the key properties of ethyl 2-tert-butylsulfinyl-3-hydroxyhexanoate?
ethyl 2-tert-butylsulfinyl-3-hydroxyhexanoate has a molecular weight of 264.39 g/mol, XLogP of 1.63, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-tert-butylsulfinyl-3-hydroxyhexanoate is sourced from PubChem (CID 131855371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).