3-(ethoxymethylsulfanyl)-2-methylpropanoic acid

C7H14O3S — CID 65364497

IUPAC3-(ethoxymethylsulfanyl)-2-methylpropanoic acid
SMILESCCOCSCC(C)C(=O)O
InChIInChI=1S/C7H14O3S/c1-3-10-5-11-4-6(2)7(8)9/h6H,3-5H2,1-2H3,(H,8,9)
InChIKeyUFWDZBCTJDDVJJ-UHFFFAOYSA-N
MW178.25 g/mol
LogP1.43
Rot. Bonds6

About 3-(ethoxymethylsulfanyl)-2-methylpropanoic acid

3-(ethoxymethylsulfanyl)-2-methylpropanoic acid (PubChem CID 65364497) has the molecular formula C7H14O3S and a molecular weight of 178.25 g/mol. Its IUPAC name is 3-(ethoxymethylsulfanyl)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(ethoxymethylsulfanyl)-2-methylpropanoic acid
PubChem CID65364497
Molecular FormulaC7H14O3S
Molecular Weight178.25 g/mol
Exact Mass178.07
IUPAC Name3-(ethoxymethylsulfanyl)-2-methylpropanoic acid
SMILESCCOCSCC(C)C(=O)O
InChIInChI=1S/C7H14O3S/c1-3-10-5-11-4-6(2)7(8)9/h6H,3-5H2,1-2H3,(H,8,9)
InChIKeyUFWDZBCTJDDVJJ-UHFFFAOYSA-N
XLogP1.43
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.25
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-(3-ethoxypropylsulfanyl)-2-methylpropanoic acid
CID 65176721
(2S)-3-(carboxymethylsulfanyl)-2-methylpropanoic acid
CID 88779681
(2R)-3-butylsulfanyl-2-methylpropanoic acid
CID 159374955
3-[2-(diethylamino)ethylsulfanyl]-2-methylpropanoic acid
CID 64914311
2-amino-4-(ethoxymethylsulfanyl)butanoic acid
CID 65369194
6-ethoxy-2-methylhexanoic acid
CID 21074373
3-(2-bromoprop-2-enylsulfanyl)-2-methylpropanoic acid
CID 64915517
3-(4-methoxy-4-oxobutyl)sulfanyl-2-methylpropanoic acid
CID 64916290
(2R)-3-[2-(2-methoxyethoxy)ethoxycarbonylsulfanyl]-2-methylpropanoic acid
CID 87267507
(2R)-2-acetamido-3-(3-ethoxypropylsulfanyl)propanoic acid
CID 107774697
3-[3-(dimethylamino)propylsulfanyl]-2-methylpropanoic acid
CID 114524661
3-[(2-ethoxyacetyl)amino]-2-methylpropanoic acid
CID 62675487

Frequently Asked Questions

What is the IUPAC name of 3-(ethoxymethylsulfanyl)-2-methylpropanoic acid?
The IUPAC name of 3-(ethoxymethylsulfanyl)-2-methylpropanoic acid (CID 65364497) is 3-(ethoxymethylsulfanyl)-2-methylpropanoic acid.
What is the SMILES notation for 3-(ethoxymethylsulfanyl)-2-methylpropanoic acid?
The canonical SMILES for 3-(ethoxymethylsulfanyl)-2-methylpropanoic acid is CCOCSCC(C)C(=O)O.
What is the InChIKey of 3-(ethoxymethylsulfanyl)-2-methylpropanoic acid?
The InChIKey is UFWDZBCTJDDVJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O3S/c1-3-10-5-11-4-6(2)7(8)9/h6H,3-5H2,1-2H3,(H,8,9).
What are the key properties of 3-(ethoxymethylsulfanyl)-2-methylpropanoic acid?
3-(ethoxymethylsulfanyl)-2-methylpropanoic acid has a molecular weight of 178.25 g/mol, XLogP of 1.43, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethoxymethylsulfanyl)-2-methylpropanoic acid is sourced from PubChem (CID 65364497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).