2-fluoro-2-(2-methylsulfanylethoxy)acetic acid

C5H9FO3S — CID 127019825

IUPAC2-fluoro-2-(2-methylsulfanylethoxy)acetic acid
SMILESCSCCOC(F)C(=O)O
InChIInChI=1S/C5H9FO3S/c1-10-3-2-9-4(6)5(7)8/h4H,2-3H2,1H3,(H,7,8)
InChIKeyYVDOGTHSZHLJCN-UHFFFAOYSA-N
MW168.19 g/mol
LogP0.75
Rot. Bonds5

About 2-fluoro-2-(2-methylsulfanylethoxy)acetic acid

2-fluoro-2-(2-methylsulfanylethoxy)acetic acid (PubChem CID 127019825) has the molecular formula C5H9FO3S and a molecular weight of 168.19 g/mol. Its IUPAC name is 2-fluoro-2-(2-methylsulfanylethoxy)acetic acid.

Molecular Properties

Compound Name2-fluoro-2-(2-methylsulfanylethoxy)acetic acid
PubChem CID127019825
Molecular FormulaC5H9FO3S
Molecular Weight168.19 g/mol
Exact Mass168.03
IUPAC Name2-fluoro-2-(2-methylsulfanylethoxy)acetic acid
SMILESCSCCOC(F)C(=O)O
InChIInChI=1S/C5H9FO3S/c1-10-3-2-9-4(6)5(7)8/h4H,2-3H2,1H3,(H,7,8)
InChIKeyYVDOGTHSZHLJCN-UHFFFAOYSA-N
XLogP0.75
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 50.75
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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Related Compounds

2-Ethylsulfanylcarbothioyloxyacetic acid
CID 13360792
2-(2-Ethoxy-1-hydroxy-2-oxoethyl)sulfanyl-2-hydroxyacetic acid
CID 91602272
2-[2-(Trifluoromethylsulfanyl)ethoxy]acetic acid
CID 116614886
Methyl 2-hydroxy-2-methylsulfanylacetate
CID 18764895
Acetic acid, [[2-(carboxymethoxy)ethyl]thio]-
CID 20513103
2-(2-(Methylthio)ethoxy)acetic acid
CID 21069790
Acetic acid, 2-[2-(methylthio)ethoxy]-, methyl ester
CID 21069966
2-Ethylsulfanyl-2-methoxyacetic acid
CID 21108635
2-(1-Sulfanylethoxy)acetic acid
CID 21662103
2-Ethoxy-2-sulfanylacetic acid
CID 53635445
2-Ethoxy-2-ethylsulfanyl-2-hydroxyacetic acid
CID 54514466
2-[Carboxy(methoxy)methyl]sulfanyl-2-hydroxyacetic acid
CID 57046768

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-2-(2-methylsulfanylethoxy)acetic acid?
The IUPAC name of 2-fluoro-2-(2-methylsulfanylethoxy)acetic acid (CID 127019825) is 2-fluoro-2-(2-methylsulfanylethoxy)acetic acid.
What is the SMILES notation for 2-fluoro-2-(2-methylsulfanylethoxy)acetic acid?
The canonical SMILES for 2-fluoro-2-(2-methylsulfanylethoxy)acetic acid is CSCCOC(F)C(=O)O.
What is the InChIKey of 2-fluoro-2-(2-methylsulfanylethoxy)acetic acid?
The InChIKey is YVDOGTHSZHLJCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9FO3S/c1-10-3-2-9-4(6)5(7)8/h4H,2-3H2,1H3,(H,7,8).
What are the key properties of 2-fluoro-2-(2-methylsulfanylethoxy)acetic acid?
2-fluoro-2-(2-methylsulfanylethoxy)acetic acid has a molecular weight of 168.19 g/mol, XLogP of 0.75, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-2-(2-methylsulfanylethoxy)acetic acid is sourced from PubChem (CID 127019825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).