2-(3-methylbutan-2-ylsulfinyl)acetic acid

C7H14O3S — CID 107753213

IUPAC2-(3-methylbutan-2-ylsulfinyl)acetic acid
SMILESCC(C)C(C)S(=O)CC(=O)O
InChIInChI=1S/C7H14O3S/c1-5(2)6(3)11(10)4-7(8)9/h5-6H,4H2,1-3H3,(H,8,9)
InChIKeyQGEUGZYTIUHKFE-UHFFFAOYSA-N
MW178.25 g/mol
LogP0.86
Rot. Bonds4

About 2-(3-methylbutan-2-ylsulfinyl)acetic acid

2-(3-methylbutan-2-ylsulfinyl)acetic acid (PubChem CID 107753213) has the molecular formula C7H14O3S and a molecular weight of 178.25 g/mol. Its IUPAC name is 2-(3-methylbutan-2-ylsulfinyl)acetic acid.

Molecular Properties

Compound Name2-(3-methylbutan-2-ylsulfinyl)acetic acid
PubChem CID107753213
Molecular FormulaC7H14O3S
Molecular Weight178.25 g/mol
Exact Mass178.07
IUPAC Name2-(3-methylbutan-2-ylsulfinyl)acetic acid
SMILESCC(C)C(C)S(=O)CC(=O)O
InChIInChI=1S/C7H14O3S/c1-5(2)6(3)11(10)4-7(8)9/h5-6H,4H2,1-3H3,(H,8,9)
InChIKeyQGEUGZYTIUHKFE-UHFFFAOYSA-N
XLogP0.86
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.25
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(1-oxo-1-propoxypropan-2-yl)sulfinylacetic acid
CID 123103562
2-[1-(cyclopropylamino)-1-oxopropan-2-yl]sulfinylacetic acid
CID 60982463
2-(1-oxo-1-propan-2-yloxybutan-2-yl)sulfinylacetic acid
CID 123103561
2-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]sulfinylacetic acid
CID 61489146
2-[(R)-[(2S)-3-methylbutan-2-yl]sulfinyl]-N-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]acetamide
CID 97228197
2-(3-methylbutan-2-ylsulfinyl)acetonitrile
CID 107767045
2-chlorosulfinylacetic acid
CID 87759618
3-methyl-5-(3-methylbutan-2-ylsulfinylmethyl)furan-2-carboxylic acid
CID 107753241
2-(2-methoxypropylsulfinyl)-3-methylbutanoic acid
CID 105355924
2-[carboxymethyl-di(propan-2-yl)silyl]acetic acid
CID 87135057
3-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]sulfinylpropanoic acid
CID 61489147
3-methyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfinylbutanoic acid
CID 105355713

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbutan-2-ylsulfinyl)acetic acid?
The IUPAC name of 2-(3-methylbutan-2-ylsulfinyl)acetic acid (CID 107753213) is 2-(3-methylbutan-2-ylsulfinyl)acetic acid.
What is the SMILES notation for 2-(3-methylbutan-2-ylsulfinyl)acetic acid?
The canonical SMILES for 2-(3-methylbutan-2-ylsulfinyl)acetic acid is CC(C)C(C)S(=O)CC(=O)O.
What is the InChIKey of 2-(3-methylbutan-2-ylsulfinyl)acetic acid?
The InChIKey is QGEUGZYTIUHKFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O3S/c1-5(2)6(3)11(10)4-7(8)9/h5-6H,4H2,1-3H3,(H,8,9).
What are the key properties of 2-(3-methylbutan-2-ylsulfinyl)acetic acid?
2-(3-methylbutan-2-ylsulfinyl)acetic acid has a molecular weight of 178.25 g/mol, XLogP of 0.86, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutan-2-ylsulfinyl)acetic acid is sourced from PubChem (CID 107753213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).