2,2-dimethyl-3-(4-methylsulfonylphenyl)sulfanylpropanoic acid

C12H16O4S2 — CID 79629843

IUPAC2,2-dimethyl-3-(4-methylsulfonylphenyl)sulfanylpropanoic acid
SMILESCC(C)(CSc1ccc(S(C)(=O)=O)cc1)C(=O)O
InChIInChI=1S/C12H16O4S2/c1-12(2,11(13)14)8-17-9-4-6-10(7-5-9)18(3,15)16/h4-7H,8H2,1-3H3,(H,13,14)
InChIKeyMIKYXSABBVZIFD-UHFFFAOYSA-N
MW288.39 g/mol
LogP2.29
Rot. Bonds5

About 2,2-dimethyl-3-(4-methylsulfonylphenyl)sulfanylpropanoic acid

2,2-dimethyl-3-(4-methylsulfonylphenyl)sulfanylpropanoic acid (PubChem CID 79629843) has the molecular formula C12H16O4S2 and a molecular weight of 288.39 g/mol. Its IUPAC name is 2,2-dimethyl-3-(4-methylsulfonylphenyl)sulfanylpropanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-(4-methylsulfonylphenyl)sulfanylpropanoic acid
PubChem CID79629843
Molecular FormulaC12H16O4S2
Molecular Weight288.39 g/mol
Exact Mass288.05
IUPAC Name2,2-dimethyl-3-(4-methylsulfonylphenyl)sulfanylpropanoic acid
SMILESCC(C)(CSc1ccc(S(C)(=O)=O)cc1)C(=O)O
InChIInChI=1S/C12H16O4S2/c1-12(2,11(13)14)8-17-9-4-6-10(7-5-9)18(3,15)16/h4-7H,8H2,1-3H3,(H,13,14)
InChIKeyMIKYXSABBVZIFD-UHFFFAOYSA-N
XLogP2.29
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2,2-dimethyl-3-(4-methylsulfonylphenyl)sulfanylpropanoate
CID 79629940
3-(4-ethoxyphenyl)sulfanyl-2,2-dimethylpropanoic acid
CID 116853029
2-amino-2-methyl-6-(4-methylsulfonylphenyl)sulfanylhexanoic acid
CID 63237752
2-(ethylamino)-2-methyl-3-(4-methylsulfonylphenyl)sulfanylpropanamide
CID 63237795
(2R)-1-(4-methylsulfonylphenyl)sulfanylpropan-2-ol
CID 106933378
2,2-dimethyl-5-(4-methylsulfonylphenoxy)pentanoic acid
CID 65259917
2-(4-methylsulfonylphenyl)sulfanylbutanoic acid
CID 63238339
3,3-dimethyl-1-(4-methylsulfonylphenyl)sulfanylbutan-2-amine
CID 64625979
ethyl 2-amino-2-methyl-4-(4-methylsulfonylphenyl)sulfanylbutanoate
CID 63237881
1-(4-iodophenyl)-2-(4-methylsulfonylphenyl)sulfanylethanone
CID 62402772
methyl 4-(4-methylsulfonylphenyl)sulfanylbutanoate
CID 62403473
2-(4-fluorophenyl)sulfanyl-1-(4-methylsulfonylphenyl)ethanone
CID 51072855

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-(4-methylsulfonylphenyl)sulfanylpropanoic acid?
The IUPAC name of 2,2-dimethyl-3-(4-methylsulfonylphenyl)sulfanylpropanoic acid (CID 79629843) is 2,2-dimethyl-3-(4-methylsulfonylphenyl)sulfanylpropanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-(4-methylsulfonylphenyl)sulfanylpropanoic acid?
The canonical SMILES for 2,2-dimethyl-3-(4-methylsulfonylphenyl)sulfanylpropanoic acid is CC(C)(CSc1ccc(S(C)(=O)=O)cc1)C(=O)O.
What is the InChIKey of 2,2-dimethyl-3-(4-methylsulfonylphenyl)sulfanylpropanoic acid?
The InChIKey is MIKYXSABBVZIFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4S2/c1-12(2,11(13)14)8-17-9-4-6-10(7-5-9)18(3,15)16/h4-7H,8H2,1-3H3,(H,13,14).
What are the key properties of 2,2-dimethyl-3-(4-methylsulfonylphenyl)sulfanylpropanoic acid?
2,2-dimethyl-3-(4-methylsulfonylphenyl)sulfanylpropanoic acid has a molecular weight of 288.39 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-(4-methylsulfonylphenyl)sulfanylpropanoic acid is sourced from PubChem (CID 79629843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).