2-[2-(2-methoxyethoxy)ethylsulfanyl]-2-methylpropanoic acid

C9H18O4S — CID 81229569

IUPAC2-[2-(2-methoxyethoxy)ethylsulfanyl]-2-methylpropanoic acid
SMILESCOCCOCCSC(C)(C)C(=O)O
InChIInChI=1S/C9H18O4S/c1-9(2,8(10)11)14-7-6-13-5-4-12-3/h4-7H2,1-3H3,(H,10,11)
InChIKeyKTVUWDJWXCUGNE-UHFFFAOYSA-N
MW222.31 g/mol
LogP1.25
Rot. Bonds8

About 2-[2-(2-methoxyethoxy)ethylsulfanyl]-2-methylpropanoic acid

2-[2-(2-methoxyethoxy)ethylsulfanyl]-2-methylpropanoic acid (PubChem CID 81229569) has the molecular formula C9H18O4S and a molecular weight of 222.31 g/mol. Its IUPAC name is 2-[2-(2-methoxyethoxy)ethylsulfanyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[2-(2-methoxyethoxy)ethylsulfanyl]-2-methylpropanoic acid
PubChem CID81229569
Molecular FormulaC9H18O4S
Molecular Weight222.31 g/mol
Exact Mass222.09
IUPAC Name2-[2-(2-methoxyethoxy)ethylsulfanyl]-2-methylpropanoic acid
SMILESCOCCOCCSC(C)(C)C(=O)O
InChIInChI=1S/C9H18O4S/c1-9(2,8(10)11)14-7-6-13-5-4-12-3/h4-7H2,1-3H3,(H,10,11)
InChIKeyKTVUWDJWXCUGNE-UHFFFAOYSA-N
XLogP1.25
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(2-methoxyethoxy)ethylsulfanyl]-2-methylpropane
CID 134353103
2-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfanyl]ethanol
CID 104565079
1-methoxy-2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyldisulfanyl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethane
CID 102414986
1-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanyl]-4,4-dimethylpentane
CID 169283665
1-methoxy-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethane
CID 87439194
1-methoxy-2-[2-(2-methoxyethoxy)ethoxy]ethane
CID 8189
1,2-dimethoxyethane;1-methoxy-2-(2-methoxyethoxy)ethane;1-methoxy-2-[2-(2-methoxyethoxy)ethoxy]ethane;1-methoxy-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethane
CID 159847962
2-but-3-ynylsulfanyl-2-methylpropanoic acid
CID 81222985
barium(2+);2,2-bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]propanedioic acid;hydride
CID 173360892
1-methoxy-2-[2-(2-methoxyethoxy)ethoxy]ethane carbonate
CID 23366578
2-[3-(2-methoxyethoxy)propylamino]-2-methylpropanoic acid
CID 103410896
3-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-2,2,3-trimethylbutanoic acid
CID 104564893

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methoxyethoxy)ethylsulfanyl]-2-methylpropanoic acid?
The IUPAC name of 2-[2-(2-methoxyethoxy)ethylsulfanyl]-2-methylpropanoic acid (CID 81229569) is 2-[2-(2-methoxyethoxy)ethylsulfanyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[2-(2-methoxyethoxy)ethylsulfanyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[2-(2-methoxyethoxy)ethylsulfanyl]-2-methylpropanoic acid is COCCOCCSC(C)(C)C(=O)O.
What is the InChIKey of 2-[2-(2-methoxyethoxy)ethylsulfanyl]-2-methylpropanoic acid?
The InChIKey is KTVUWDJWXCUGNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O4S/c1-9(2,8(10)11)14-7-6-13-5-4-12-3/h4-7H2,1-3H3,(H,10,11).
What are the key properties of 2-[2-(2-methoxyethoxy)ethylsulfanyl]-2-methylpropanoic acid?
2-[2-(2-methoxyethoxy)ethylsulfanyl]-2-methylpropanoic acid has a molecular weight of 222.31 g/mol, XLogP of 1.25, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methoxyethoxy)ethylsulfanyl]-2-methylpropanoic acid is sourced from PubChem (CID 81229569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).