2-tert-butylsulfinylpropanoic acid

C7H14O3S — CID 61301967

IUPAC2-tert-butylsulfinylpropanoic acid
SMILESCC(C(=O)O)S(=O)C(C)(C)C
InChIInChI=1S/C7H14O3S/c1-5(6(8)9)11(10)7(2,3)4/h5H,1-4H3,(H,8,9)
InChIKeyQCAYAILOQIUVRF-UHFFFAOYSA-N
MW178.25 g/mol
LogP1.01
Rot. Bonds2

About 2-tert-butylsulfinylpropanoic acid

2-tert-butylsulfinylpropanoic acid (PubChem CID 61301967) has the molecular formula C7H14O3S and a molecular weight of 178.25 g/mol. Its IUPAC name is 2-tert-butylsulfinylpropanoic acid.

Molecular Properties

Compound Name2-tert-butylsulfinylpropanoic acid
PubChem CID61301967
Molecular FormulaC7H14O3S
Molecular Weight178.25 g/mol
Exact Mass178.07
IUPAC Name2-tert-butylsulfinylpropanoic acid
SMILESCC(C(=O)O)S(=O)C(C)(C)C
InChIInChI=1S/C7H14O3S/c1-5(6(8)9)11(10)7(2,3)4/h5H,1-4H3,(H,8,9)
InChIKeyQCAYAILOQIUVRF-UHFFFAOYSA-N
XLogP1.01
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
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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Frequently Asked Questions

What is the IUPAC name of 2-tert-butylsulfinylpropanoic acid?
The IUPAC name of 2-tert-butylsulfinylpropanoic acid (CID 61301967) is 2-tert-butylsulfinylpropanoic acid.
What is the SMILES notation for 2-tert-butylsulfinylpropanoic acid?
The canonical SMILES for 2-tert-butylsulfinylpropanoic acid is CC(C(=O)O)S(=O)C(C)(C)C.
What is the InChIKey of 2-tert-butylsulfinylpropanoic acid?
The InChIKey is QCAYAILOQIUVRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O3S/c1-5(6(8)9)11(10)7(2,3)4/h5H,1-4H3,(H,8,9).
What are the key properties of 2-tert-butylsulfinylpropanoic acid?
2-tert-butylsulfinylpropanoic acid has a molecular weight of 178.25 g/mol, XLogP of 1.01, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylsulfinylpropanoic acid is sourced from PubChem (CID 61301967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).