2-methyl-2-propan-2-ylsulfinylpropanoic acid

C7H14O3S — CID 81229869

IUPAC2-methyl-2-propan-2-ylsulfinylpropanoic acid
SMILESCC(C)S(=O)C(C)(C)C(=O)O
InChIInChI=1S/C7H14O3S/c1-5(2)11(10)7(3,4)6(8)9/h5H,1-4H3,(H,8,9)
InChIKeyCVWSOBSHYRKYOH-UHFFFAOYSA-N
MW178.25 g/mol
LogP1.01
Rot. Bonds3

About 2-methyl-2-propan-2-ylsulfinylpropanoic acid

2-methyl-2-propan-2-ylsulfinylpropanoic acid (PubChem CID 81229869) has the molecular formula C7H14O3S and a molecular weight of 178.25 g/mol. Its IUPAC name is 2-methyl-2-propan-2-ylsulfinylpropanoic acid.

Molecular Properties

Compound Name2-methyl-2-propan-2-ylsulfinylpropanoic acid
PubChem CID81229869
Molecular FormulaC7H14O3S
Molecular Weight178.25 g/mol
Exact Mass178.07
IUPAC Name2-methyl-2-propan-2-ylsulfinylpropanoic acid
SMILESCC(C)S(=O)C(C)(C)C(=O)O
InChIInChI=1S/C7H14O3S/c1-5(2)11(10)7(3,4)6(8)9/h5H,1-4H3,(H,8,9)
InChIKeyCVWSOBSHYRKYOH-UHFFFAOYSA-N
XLogP1.01
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.25
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(1-amino-1-oxopropan-2-yl)sulfinyl-2-methylpropanoic acid
CID 81230491
2-methyl-2-[1-oxo-1-(pentan-3-ylamino)propan-2-yl]sulfinylpropanoic acid
CID 81230672
2-(2,2-difluoroethylsulfinyl)-2-methylpropanoic acid
CID 81230859
2-methyl-2-(2-propan-2-yloxyethylsulfinyl)propanoic acid
CID 81228339
2-methyl-2-(2-methylpentylsulfinyl)propanoic acid
CID 81227544
2-tert-butylsulfinylpropanoic acid
CID 61301967
2-[1-(3-methoxypropylamino)-1-oxopropan-2-yl]sulfinyl-2-methylpropanoic acid
CID 81228082
2,2-dimethylpropanoic acid
CID 87781698
[(2R)-3-hydroxy-3-methylbutan-2-yl]carbamic acid
CID 129021869
[(2S)-3-hydroxy-3-methylbutan-2-yl]carbamic acid
CID 151056866
2-(ethoxymethylsulfinyl)-2-methylpropanoic acid
CID 81228613
2-(3-fluoropropylsulfinyl)-2-methylpropanoic acid
CID 81227547

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-propan-2-ylsulfinylpropanoic acid?
The IUPAC name of 2-methyl-2-propan-2-ylsulfinylpropanoic acid (CID 81229869) is 2-methyl-2-propan-2-ylsulfinylpropanoic acid.
What is the SMILES notation for 2-methyl-2-propan-2-ylsulfinylpropanoic acid?
The canonical SMILES for 2-methyl-2-propan-2-ylsulfinylpropanoic acid is CC(C)S(=O)C(C)(C)C(=O)O.
What is the InChIKey of 2-methyl-2-propan-2-ylsulfinylpropanoic acid?
The InChIKey is CVWSOBSHYRKYOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O3S/c1-5(2)11(10)7(3,4)6(8)9/h5H,1-4H3,(H,8,9).
What are the key properties of 2-methyl-2-propan-2-ylsulfinylpropanoic acid?
2-methyl-2-propan-2-ylsulfinylpropanoic acid has a molecular weight of 178.25 g/mol, XLogP of 1.01, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-propan-2-ylsulfinylpropanoic acid is sourced from PubChem (CID 81229869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).