4-(2-methoxyethylsulfanyl)-2,2-dimethylbutanoic acid

C9H18O3S — CID 65252904

IUPAC4-(2-methoxyethylsulfanyl)-2,2-dimethylbutanoic acid
SMILESCOCCSCCC(C)(C)C(=O)O
InChIInChI=1S/C9H18O3S/c1-9(2,8(10)11)4-6-13-7-5-12-3/h4-7H2,1-3H3,(H,10,11)
InChIKeyDBILERVBZPWMSZ-UHFFFAOYSA-N
MW206.31 g/mol
LogP1.87
Rot. Bonds7

About 4-(2-methoxyethylsulfanyl)-2,2-dimethylbutanoic acid

4-(2-methoxyethylsulfanyl)-2,2-dimethylbutanoic acid (PubChem CID 65252904) has the molecular formula C9H18O3S and a molecular weight of 206.31 g/mol. Its IUPAC name is 4-(2-methoxyethylsulfanyl)-2,2-dimethylbutanoic acid.

Molecular Properties

Compound Name4-(2-methoxyethylsulfanyl)-2,2-dimethylbutanoic acid
PubChem CID65252904
Molecular FormulaC9H18O3S
Molecular Weight206.31 g/mol
Exact Mass206.10
IUPAC Name4-(2-methoxyethylsulfanyl)-2,2-dimethylbutanoic acid
SMILESCOCCSCCC(C)(C)C(=O)O
InChIInChI=1S/C9H18O3S/c1-9(2,8(10)11)4-6-13-7-5-12-3/h4-7H2,1-3H3,(H,10,11)
InChIKeyDBILERVBZPWMSZ-UHFFFAOYSA-N
XLogP1.87
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.31
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxyethylsulfanyl)-2,2-dimethylbutanoic acid?
The IUPAC name of 4-(2-methoxyethylsulfanyl)-2,2-dimethylbutanoic acid (CID 65252904) is 4-(2-methoxyethylsulfanyl)-2,2-dimethylbutanoic acid.
What is the SMILES notation for 4-(2-methoxyethylsulfanyl)-2,2-dimethylbutanoic acid?
The canonical SMILES for 4-(2-methoxyethylsulfanyl)-2,2-dimethylbutanoic acid is COCCSCCC(C)(C)C(=O)O.
What is the InChIKey of 4-(2-methoxyethylsulfanyl)-2,2-dimethylbutanoic acid?
The InChIKey is DBILERVBZPWMSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O3S/c1-9(2,8(10)11)4-6-13-7-5-12-3/h4-7H2,1-3H3,(H,10,11).
What are the key properties of 4-(2-methoxyethylsulfanyl)-2,2-dimethylbutanoic acid?
4-(2-methoxyethylsulfanyl)-2,2-dimethylbutanoic acid has a molecular weight of 206.31 g/mol, XLogP of 1.87, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxyethylsulfanyl)-2,2-dimethylbutanoic acid is sourced from PubChem (CID 65252904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).