2-(2-hydroxy-2-methylpropyl)sulfanylpropanoic acid

C7H14O3S — CID 60886282

IUPAC2-(2-hydroxy-2-methylpropyl)sulfanylpropanoic acid
SMILESCC(SCC(C)(C)O)C(=O)O
InChIInChI=1S/C7H14O3S/c1-5(6(8)9)11-4-7(2,3)10/h5,10H,4H2,1-3H3,(H,8,9)
InChIKeyVCYIMFYFTOSYSE-UHFFFAOYSA-N
MW178.25 g/mol
LogP0.96
Rot. Bonds4

About 2-(2-hydroxy-2-methylpropyl)sulfanylpropanoic acid

2-(2-hydroxy-2-methylpropyl)sulfanylpropanoic acid (PubChem CID 60886282) has the molecular formula C7H14O3S and a molecular weight of 178.25 g/mol. Its IUPAC name is 2-(2-hydroxy-2-methylpropyl)sulfanylpropanoic acid.

Molecular Properties

Compound Name2-(2-hydroxy-2-methylpropyl)sulfanylpropanoic acid
PubChem CID60886282
Molecular FormulaC7H14O3S
Molecular Weight178.25 g/mol
Exact Mass178.07
IUPAC Name2-(2-hydroxy-2-methylpropyl)sulfanylpropanoic acid
SMILESCC(SCC(C)(C)O)C(=O)O
InChIInChI=1S/C7H14O3S/c1-5(6(8)9)11-4-7(2,3)10/h5,10H,4H2,1-3H3,(H,8,9)
InChIKeyVCYIMFYFTOSYSE-UHFFFAOYSA-N
XLogP0.96
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.25
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxy-2-methylpropyl)sulfanylpropanoic acid?
The IUPAC name of 2-(2-hydroxy-2-methylpropyl)sulfanylpropanoic acid (CID 60886282) is 2-(2-hydroxy-2-methylpropyl)sulfanylpropanoic acid.
What is the SMILES notation for 2-(2-hydroxy-2-methylpropyl)sulfanylpropanoic acid?
The canonical SMILES for 2-(2-hydroxy-2-methylpropyl)sulfanylpropanoic acid is CC(SCC(C)(C)O)C(=O)O.
What is the InChIKey of 2-(2-hydroxy-2-methylpropyl)sulfanylpropanoic acid?
The InChIKey is VCYIMFYFTOSYSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O3S/c1-5(6(8)9)11-4-7(2,3)10/h5,10H,4H2,1-3H3,(H,8,9).
What are the key properties of 2-(2-hydroxy-2-methylpropyl)sulfanylpropanoic acid?
2-(2-hydroxy-2-methylpropyl)sulfanylpropanoic acid has a molecular weight of 178.25 g/mol, XLogP of 0.96, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxy-2-methylpropyl)sulfanylpropanoic acid is sourced from PubChem (CID 60886282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).