2-(3,3-dimethylbutylsulfinyl)propanoic acid

C9H18O3S — CID 61481141

IUPAC2-(3,3-dimethylbutylsulfinyl)propanoic acid
SMILESCC(C(=O)O)S(=O)CCC(C)(C)C
InChIInChI=1S/C9H18O3S/c1-7(8(10)11)13(12)6-5-9(2,3)4/h7H,5-6H2,1-4H3,(H,10,11)
InChIKeyHUCSRSQOFHYLBL-UHFFFAOYSA-N
MW206.31 g/mol
LogP1.64
Rot. Bonds4

About 2-(3,3-dimethylbutylsulfinyl)propanoic acid

2-(3,3-dimethylbutylsulfinyl)propanoic acid (PubChem CID 61481141) has the molecular formula C9H18O3S and a molecular weight of 206.31 g/mol. Its IUPAC name is 2-(3,3-dimethylbutylsulfinyl)propanoic acid.

Molecular Properties

Compound Name2-(3,3-dimethylbutylsulfinyl)propanoic acid
PubChem CID61481141
Molecular FormulaC9H18O3S
Molecular Weight206.31 g/mol
Exact Mass206.10
IUPAC Name2-(3,3-dimethylbutylsulfinyl)propanoic acid
SMILESCC(C(=O)O)S(=O)CCC(C)(C)C
InChIInChI=1S/C9H18O3S/c1-7(8(10)11)13(12)6-5-9(2,3)4/h7H,5-6H2,1-4H3,(H,10,11)
InChIKeyHUCSRSQOFHYLBL-UHFFFAOYSA-N
XLogP1.64
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.31
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethylbutylsulfinyl)propanoic acid?
The IUPAC name of 2-(3,3-dimethylbutylsulfinyl)propanoic acid (CID 61481141) is 2-(3,3-dimethylbutylsulfinyl)propanoic acid.
What is the SMILES notation for 2-(3,3-dimethylbutylsulfinyl)propanoic acid?
The canonical SMILES for 2-(3,3-dimethylbutylsulfinyl)propanoic acid is CC(C(=O)O)S(=O)CCC(C)(C)C.
What is the InChIKey of 2-(3,3-dimethylbutylsulfinyl)propanoic acid?
The InChIKey is HUCSRSQOFHYLBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O3S/c1-7(8(10)11)13(12)6-5-9(2,3)4/h7H,5-6H2,1-4H3,(H,10,11).
What are the key properties of 2-(3,3-dimethylbutylsulfinyl)propanoic acid?
2-(3,3-dimethylbutylsulfinyl)propanoic acid has a molecular weight of 206.31 g/mol, XLogP of 1.64, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethylbutylsulfinyl)propanoic acid is sourced from PubChem (CID 61481141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).