2,2-dimethyl-4-oxo-4-(trimethyl-λ4-sulfanyl)butanoic acid

C9H18O3S — CID 123815802

IUPAC2,2-dimethyl-4-oxo-4-(trimethyl-λ4-sulfanyl)butanoic acid
SMILESCC(C)(CC(=O)S(C)(C)C)C(=O)O
InChIInChI=1S/C9H18O3S/c1-9(2,8(11)12)6-7(10)13(3,4)5/h6H2,1-5H3,(H,11,12)
InChIKeyYJLVKBIEFOCSIG-UHFFFAOYSA-N
MW206.31 g/mol
LogP1.71
Rot. Bonds3

About 2,2-dimethyl-4-oxo-4-(trimethyl-λ4-sulfanyl)butanoic acid

2,2-dimethyl-4-oxo-4-(trimethyl-λ4-sulfanyl)butanoic acid (PubChem CID 123815802) has the molecular formula C9H18O3S and a molecular weight of 206.31 g/mol. Its IUPAC name is 2,2-dimethyl-4-oxo-4-(trimethyl-λ4-sulfanyl)butanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-4-oxo-4-(trimethyl-λ4-sulfanyl)butanoic acid
PubChem CID123815802
Molecular FormulaC9H18O3S
Molecular Weight206.31 g/mol
Exact Mass206.10
IUPAC Name2,2-dimethyl-4-oxo-4-(trimethyl-λ4-sulfanyl)butanoic acid
SMILESCC(C)(CC(=O)S(C)(C)C)C(=O)O
InChIInChI=1S/C9H18O3S/c1-9(2,8(11)12)6-7(10)13(3,4)5/h6H2,1-5H3,(H,11,12)
InChIKeyYJLVKBIEFOCSIG-UHFFFAOYSA-N
XLogP1.71
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.31
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-oxo-4-(trimethyl-λ4-sulfanyl)butanoic acid?
The IUPAC name of 2,2-dimethyl-4-oxo-4-(trimethyl-λ4-sulfanyl)butanoic acid (CID 123815802) is 2,2-dimethyl-4-oxo-4-(trimethyl-λ4-sulfanyl)butanoic acid.
What is the SMILES notation for 2,2-dimethyl-4-oxo-4-(trimethyl-λ4-sulfanyl)butanoic acid?
The canonical SMILES for 2,2-dimethyl-4-oxo-4-(trimethyl-λ4-sulfanyl)butanoic acid is CC(C)(CC(=O)S(C)(C)C)C(=O)O.
What is the InChIKey of 2,2-dimethyl-4-oxo-4-(trimethyl-λ4-sulfanyl)butanoic acid?
The InChIKey is YJLVKBIEFOCSIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O3S/c1-9(2,8(11)12)6-7(10)13(3,4)5/h6H2,1-5H3,(H,11,12).
What are the key properties of 2,2-dimethyl-4-oxo-4-(trimethyl-λ4-sulfanyl)butanoic acid?
2,2-dimethyl-4-oxo-4-(trimethyl-λ4-sulfanyl)butanoic acid has a molecular weight of 206.31 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-oxo-4-(trimethyl-λ4-sulfanyl)butanoic acid is sourced from PubChem (CID 123815802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).