3-ethylsulfanyl-2-(2-ethylsulfanylpropan-2-yl)-3-methylbutanoic acid

C12H24O2S2 — CID 19706190

IUPAC3-ethylsulfanyl-2-(2-ethylsulfanylpropan-2-yl)-3-methylbutanoic acid
SMILESCCSC(C)(C)C(C(=O)O)C(C)(C)SCC
InChIInChI=1S/C12H24O2S2/c1-7-15-11(3,4)9(10(13)14)12(5,6)16-8-2/h9H,7-8H2,1-6H3,(H,13,14)
InChIKeyNRWIOHWNGBZNHG-UHFFFAOYSA-N
MW264.46 g/mol
LogP3.75
Rot. Bonds7

About 3-ethylsulfanyl-2-(2-ethylsulfanylpropan-2-yl)-3-methylbutanoic acid

3-ethylsulfanyl-2-(2-ethylsulfanylpropan-2-yl)-3-methylbutanoic acid (PubChem CID 19706190) has the molecular formula C12H24O2S2 and a molecular weight of 264.46 g/mol. Its IUPAC name is 3-ethylsulfanyl-2-(2-ethylsulfanylpropan-2-yl)-3-methylbutanoic acid.

Molecular Properties

Compound Name3-ethylsulfanyl-2-(2-ethylsulfanylpropan-2-yl)-3-methylbutanoic acid
PubChem CID19706190
Molecular FormulaC12H24O2S2
Molecular Weight264.46 g/mol
Exact Mass264.12
IUPAC Name3-ethylsulfanyl-2-(2-ethylsulfanylpropan-2-yl)-3-methylbutanoic acid
SMILESCCSC(C)(C)C(C(=O)O)C(C)(C)SCC
InChIInChI=1S/C12H24O2S2/c1-7-15-11(3,4)9(10(13)14)12(5,6)16-8-2/h9H,7-8H2,1-6H3,(H,13,14)
InChIKeyNRWIOHWNGBZNHG-UHFFFAOYSA-N
XLogP3.75
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.46
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-amino-3-(2-ethylsulfanylethylsulfanyl)-3-methylbutanoic acid
CID 106442632
4-ethylsulfanyl-4-methyl-3-oxopentanoic acid
CID 88808767
(2S)-2,3-dimethyl-3-(propyldisulfanyl)butanoic acid
CID 122630060
(2S)-2-amino-3-(2-carboxy-2-methylpropyl)sulfanyl-3-methylbutanoic acid
CID 106443556
(2S)-2-amino-3-methyl-3-prop-2-enylsulfanylbutanoic acid
CID 13127849
(2S)-2-amino-3-(3-hydroxy-3-methylbutyl)sulfanyl-3-methylbutanoic acid
CID 106443558
(2R)-2-amino-3-(3-hydroxypropylsulfanyl)-3-methylbutanoic acid
CID 106442193
(2R)-2-amino-3-(cyanomethylsulfanyl)-3-methylbutanoic acid
CID 106442264
2-ethylsulfanyl-2-methylhexanoic acid
CID 167523833
(2S)-2-amino-3-methyl-3-(3,3,3-trifluoropropylsulfanyl)butanoic acid
CID 106443087
(2R)-2-amino-3-[2-(dimethylamino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid
CID 106442600
(2S)-2-amino-3-(6-hydroxyhexylsulfanyl)-3-methylbutanoic acid
CID 106443145

Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfanyl-2-(2-ethylsulfanylpropan-2-yl)-3-methylbutanoic acid?
The IUPAC name of 3-ethylsulfanyl-2-(2-ethylsulfanylpropan-2-yl)-3-methylbutanoic acid (CID 19706190) is 3-ethylsulfanyl-2-(2-ethylsulfanylpropan-2-yl)-3-methylbutanoic acid.
What is the SMILES notation for 3-ethylsulfanyl-2-(2-ethylsulfanylpropan-2-yl)-3-methylbutanoic acid?
The canonical SMILES for 3-ethylsulfanyl-2-(2-ethylsulfanylpropan-2-yl)-3-methylbutanoic acid is CCSC(C)(C)C(C(=O)O)C(C)(C)SCC.
What is the InChIKey of 3-ethylsulfanyl-2-(2-ethylsulfanylpropan-2-yl)-3-methylbutanoic acid?
The InChIKey is NRWIOHWNGBZNHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O2S2/c1-7-15-11(3,4)9(10(13)14)12(5,6)16-8-2/h9H,7-8H2,1-6H3,(H,13,14).
What are the key properties of 3-ethylsulfanyl-2-(2-ethylsulfanylpropan-2-yl)-3-methylbutanoic acid?
3-ethylsulfanyl-2-(2-ethylsulfanylpropan-2-yl)-3-methylbutanoic acid has a molecular weight of 264.46 g/mol, XLogP of 3.75, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfanyl-2-(2-ethylsulfanylpropan-2-yl)-3-methylbutanoic acid is sourced from PubChem (CID 19706190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).