2-ethylsulfanyl-2-methoxyacetic acid

C5H10O3S — CID 21108635

IUPAC2-ethylsulfanyl-2-methoxyacetic acid
SMILESCCSC(OC)C(=O)O
InChIInChI=1S/C5H10O3S/c1-3-9-5(8-2)4(6)7/h5H,3H2,1-2H3,(H,6,7)
InChIKeyUXGPPJJHONBFOA-UHFFFAOYSA-N
MW150.20 g/mol
LogP0.80
Rot. Bonds4

About 2-ethylsulfanyl-2-methoxyacetic acid

2-ethylsulfanyl-2-methoxyacetic acid (PubChem CID 21108635) has the molecular formula C5H10O3S and a molecular weight of 150.20 g/mol. Its IUPAC name is 2-ethylsulfanyl-2-methoxyacetic acid.

Molecular Properties

Compound Name2-ethylsulfanyl-2-methoxyacetic acid
PubChem CID21108635
Molecular FormulaC5H10O3S
Molecular Weight150.20 g/mol
Exact Mass150.04
IUPAC Name2-ethylsulfanyl-2-methoxyacetic acid
SMILESCCSC(OC)C(=O)O
InChIInChI=1S/C5H10O3S/c1-3-9-5(8-2)4(6)7/h5H,3H2,1-2H3,(H,6,7)
InChIKeyUXGPPJJHONBFOA-UHFFFAOYSA-N
XLogP0.80
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.20
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-2-methoxyacetic acid?
The IUPAC name of 2-ethylsulfanyl-2-methoxyacetic acid (CID 21108635) is 2-ethylsulfanyl-2-methoxyacetic acid.
What is the SMILES notation for 2-ethylsulfanyl-2-methoxyacetic acid?
The canonical SMILES for 2-ethylsulfanyl-2-methoxyacetic acid is CCSC(OC)C(=O)O.
What is the InChIKey of 2-ethylsulfanyl-2-methoxyacetic acid?
The InChIKey is UXGPPJJHONBFOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O3S/c1-3-9-5(8-2)4(6)7/h5H,3H2,1-2H3,(H,6,7).
What are the key properties of 2-ethylsulfanyl-2-methoxyacetic acid?
2-ethylsulfanyl-2-methoxyacetic acid has a molecular weight of 150.20 g/mol, XLogP of 0.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-2-methoxyacetic acid is sourced from PubChem (CID 21108635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).