2-methyl-2-(3-methylsulfonylpropylsulfinyl)propanoic acid

C8H16O5S2 — CID 81229258

IUPAC2-methyl-2-(3-methylsulfonylpropylsulfinyl)propanoic acid
SMILESCC(C)(C(=O)O)S(=O)CCCS(C)(=O)=O
InChIInChI=1S/C8H16O5S2/c1-8(2,7(9)10)14(11)5-4-6-15(3,12)13/h4-6H2,1-3H3,(H,9,10)
InChIKeyPKXNVWGGSPZWFJ-UHFFFAOYSA-N
MW256.34 g/mol
LogP0.03
Rot. Bonds6

About 2-methyl-2-(3-methylsulfonylpropylsulfinyl)propanoic acid

2-methyl-2-(3-methylsulfonylpropylsulfinyl)propanoic acid (PubChem CID 81229258) has the molecular formula C8H16O5S2 and a molecular weight of 256.34 g/mol. Its IUPAC name is 2-methyl-2-(3-methylsulfonylpropylsulfinyl)propanoic acid.

Molecular Properties

Compound Name2-methyl-2-(3-methylsulfonylpropylsulfinyl)propanoic acid
PubChem CID81229258
Molecular FormulaC8H16O5S2
Molecular Weight256.34 g/mol
Exact Mass256.04
IUPAC Name2-methyl-2-(3-methylsulfonylpropylsulfinyl)propanoic acid
SMILESCC(C)(C(=O)O)S(=O)CCCS(C)(=O)=O
InChIInChI=1S/C8H16O5S2/c1-8(2,7(9)10)14(11)5-4-6-15(3,12)13/h4-6H2,1-3H3,(H,9,10)
InChIKeyPKXNVWGGSPZWFJ-UHFFFAOYSA-N
XLogP0.03
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 50.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-fluoropropylsulfinyl)-2-methylpropanoic acid
CID 81227547
2-methyl-2-pentylsulfinylpropanoic acid
CID 81229860
2-methyl-2-(2-propylsulfonylethylsulfinyl)propanoic acid
CID 106728557
2,2-dimethyl-3-(2-methylsulfonylethylsulfinyl)propanoic acid
CID 79621898
2-methyl-5-(2-methylsulfonylethylsulfanyl)-2-(propan-2-ylamino)pentanoic acid
CID 55246988
2,2-dimethyl-6-methylsulfonylhexan-3-one
CID 61057918
2-methyl-2-(3-methylsulfonylpropylamino)propanamide
CID 63190991
2-ethyl-2-methyl-4-methylsulfonylbutanoic acid
CID 62740267
2-methyl-2-(2-pyridin-4-ylethylsulfinyl)propanoic acid
CID 81229868
(2R)-2-amino-3,3-dimethyl-N-(3-methylsulfonylpropyl)butanamide
CID 103929425
3-bromo-4-(3-methylsulfonylpropylamino)benzoic acid
CID 82800889
2-methyl-5-methylsulfonyl-2-propylpentan-1-ol
CID 66025452

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(3-methylsulfonylpropylsulfinyl)propanoic acid?
The IUPAC name of 2-methyl-2-(3-methylsulfonylpropylsulfinyl)propanoic acid (CID 81229258) is 2-methyl-2-(3-methylsulfonylpropylsulfinyl)propanoic acid.
What is the SMILES notation for 2-methyl-2-(3-methylsulfonylpropylsulfinyl)propanoic acid?
The canonical SMILES for 2-methyl-2-(3-methylsulfonylpropylsulfinyl)propanoic acid is CC(C)(C(=O)O)S(=O)CCCS(C)(=O)=O.
What is the InChIKey of 2-methyl-2-(3-methylsulfonylpropylsulfinyl)propanoic acid?
The InChIKey is PKXNVWGGSPZWFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O5S2/c1-8(2,7(9)10)14(11)5-4-6-15(3,12)13/h4-6H2,1-3H3,(H,9,10).
What are the key properties of 2-methyl-2-(3-methylsulfonylpropylsulfinyl)propanoic acid?
2-methyl-2-(3-methylsulfonylpropylsulfinyl)propanoic acid has a molecular weight of 256.34 g/mol, XLogP of 0.03, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(3-methylsulfonylpropylsulfinyl)propanoic acid is sourced from PubChem (CID 81229258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).