2-butan-2-ylsulfinyl-2-phenylacetic acid

C12H16O3S — CID 106677328

IUPAC2-butan-2-ylsulfinyl-2-phenylacetic acid
SMILESCCC(C)S(=O)C(C(=O)O)c1ccccc1
InChIInChI=1S/C12H16O3S/c1-3-9(2)16(15)11(12(13)14)10-7-5-4-6-8-10/h4-9,11H,3H2,1-2H3,(H,13,14)
InChIKeyPCYLNGROFMHWLN-UHFFFAOYSA-N
MW240.32 g/mol
LogP2.36
Rot. Bonds5

About 2-butan-2-ylsulfinyl-2-phenylacetic acid

2-butan-2-ylsulfinyl-2-phenylacetic acid (PubChem CID 106677328) has the molecular formula C12H16O3S and a molecular weight of 240.32 g/mol. Its IUPAC name is 2-butan-2-ylsulfinyl-2-phenylacetic acid.

Molecular Properties

Compound Name2-butan-2-ylsulfinyl-2-phenylacetic acid
PubChem CID106677328
Molecular FormulaC12H16O3S
Molecular Weight240.32 g/mol
Exact Mass240.08
IUPAC Name2-butan-2-ylsulfinyl-2-phenylacetic acid
SMILESCCC(C)S(=O)C(C(=O)O)c1ccccc1
InChIInChI=1S/C12H16O3S/c1-3-9(2)16(15)11(12(13)14)10-7-5-4-6-8-10/h4-9,11H,3H2,1-2H3,(H,13,14)
InChIKeyPCYLNGROFMHWLN-UHFFFAOYSA-N
XLogP2.36
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.32
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-butan-2-ylsulfinyl-1-phenylpropan-1-one
CID 64640065
2-butan-2-ylsulfinyl-N-methyl-1-phenylbutan-1-amine
CID 64653955
2-butan-2-ylsulfinyl-1-phenylethanone
CID 64639265
oxalic acid;1-phenylpropylbenzene
CID 67824543
(2R)-3-ethyl-2-phenylpentanoic acid
CID 124511908
(2S)-2-(1-phenylpropylamino)propanoic acid
CID 90916236
(2R,4R)-2-methyl-4-phenylhexanoic acid
CID 134848322
2-(2-methylsulfonylethylsulfinyl)-2-phenylacetic acid
CID 106677371
ethyl (2S)-2-phenylpropanoate
CID 7204861
butan-2-ylsulfinylmethylbenzene
CID 13450422
2-phenylpropanoic acid;hydrate
CID 139796091
methane;(2R)-2-phenylpropanoic acid
CID 162174165

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-ylsulfinyl-2-phenylacetic acid?
The IUPAC name of 2-butan-2-ylsulfinyl-2-phenylacetic acid (CID 106677328) is 2-butan-2-ylsulfinyl-2-phenylacetic acid.
What is the SMILES notation for 2-butan-2-ylsulfinyl-2-phenylacetic acid?
The canonical SMILES for 2-butan-2-ylsulfinyl-2-phenylacetic acid is CCC(C)S(=O)C(C(=O)O)c1ccccc1.
What is the InChIKey of 2-butan-2-ylsulfinyl-2-phenylacetic acid?
The InChIKey is PCYLNGROFMHWLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3S/c1-3-9(2)16(15)11(12(13)14)10-7-5-4-6-8-10/h4-9,11H,3H2,1-2H3,(H,13,14).
What are the key properties of 2-butan-2-ylsulfinyl-2-phenylacetic acid?
2-butan-2-ylsulfinyl-2-phenylacetic acid has a molecular weight of 240.32 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-ylsulfinyl-2-phenylacetic acid is sourced from PubChem (CID 106677328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).