2-methyl-3-propan-2-ylsulfinylpropanoic acid

C7H14O3S — CID 61304576

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

About 2-methyl-3-propan-2-ylsulfinylpropanoic acid

2-methyl-3-propan-2-ylsulfinylpropanoic acid (PubChem CID 61304576) has the molecular formula C7H14O3S and a molecular weight of 178.25 g/mol. Its IUPAC name is 2-methyl-3-propan-2-ylsulfinylpropanoic acid.

Molecular Properties

Compound Name2-methyl-3-propan-2-ylsulfinylpropanoic acid
PubChem CID61304576
Molecular FormulaC7H14O3S
Molecular Weight178.25 g/mol
Exact Mass178.07
IUPAC Name2-methyl-3-propan-2-ylsulfinylpropanoic acid
SMILESCC(CS(=O)C(C)C)C(=O)O
InChIInChI=1S/C7H14O3S/c1-5(2)11(10)4-6(3)7(8)9/h5-6H,4H2,1-3H3,(H,8,9)
InChIKeyICTSBIGIOHRRFN-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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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-propan-2-ylsulfinylpropanoic acid?
The IUPAC name of 2-methyl-3-propan-2-ylsulfinylpropanoic acid (CID 61304576) is 2-methyl-3-propan-2-ylsulfinylpropanoic acid.
What is the SMILES notation for 2-methyl-3-propan-2-ylsulfinylpropanoic acid?
The canonical SMILES for 2-methyl-3-propan-2-ylsulfinylpropanoic acid is CC(CS(=O)C(C)C)C(=O)O.
What is the InChIKey of 2-methyl-3-propan-2-ylsulfinylpropanoic acid?
The InChIKey is ICTSBIGIOHRRFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O3S/c1-5(2)11(10)4-6(3)7(8)9/h5-6H,4H2,1-3H3,(H,8,9).
What are the key properties of 2-methyl-3-propan-2-ylsulfinylpropanoic acid?
2-methyl-3-propan-2-ylsulfinylpropanoic 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-methyl-3-propan-2-ylsulfinylpropanoic acid is sourced from PubChem (CID 61304576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).