2-(2-ethoxy-2-oxoethyl)sulfanyl-2-methylpropanoic acid

C8H14O4S — CID 78969237

IUPAC2-(2-ethoxy-2-oxoethyl)sulfanyl-2-methylpropanoic acid
SMILESCCOC(=O)CSC(C)(C)C(=O)O
InChIInChI=1S/C8H14O4S/c1-4-12-6(9)5-13-8(2,3)7(10)11/h4-5H2,1-3H3,(H,10,11)
InChIKeyYXSWNMYSDKPVCQ-UHFFFAOYSA-N
MW206.26 g/mol
LogP1.15
Rot. Bonds5

About 2-(2-ethoxy-2-oxoethyl)sulfanyl-2-methylpropanoic acid

2-(2-ethoxy-2-oxoethyl)sulfanyl-2-methylpropanoic acid (PubChem CID 78969237) has the molecular formula C8H14O4S and a molecular weight of 206.26 g/mol. Its IUPAC name is 2-(2-ethoxy-2-oxoethyl)sulfanyl-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(2-ethoxy-2-oxoethyl)sulfanyl-2-methylpropanoic acid
PubChem CID78969237
Molecular FormulaC8H14O4S
Molecular Weight206.26 g/mol
Exact Mass206.06
IUPAC Name2-(2-ethoxy-2-oxoethyl)sulfanyl-2-methylpropanoic acid
SMILESCCOC(=O)CSC(C)(C)C(=O)O
InChIInChI=1S/C8H14O4S/c1-4-12-6(9)5-13-8(2,3)7(10)11/h4-5H2,1-3H3,(H,10,11)
InChIKeyYXSWNMYSDKPVCQ-UHFFFAOYSA-N
XLogP1.15
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.26
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-ethoxy-2-oxoethyl)sulfanyl-2-methylpropanoic acid?
The IUPAC name of 2-(2-ethoxy-2-oxoethyl)sulfanyl-2-methylpropanoic acid (CID 78969237) is 2-(2-ethoxy-2-oxoethyl)sulfanyl-2-methylpropanoic acid.
What is the SMILES notation for 2-(2-ethoxy-2-oxoethyl)sulfanyl-2-methylpropanoic acid?
The canonical SMILES for 2-(2-ethoxy-2-oxoethyl)sulfanyl-2-methylpropanoic acid is CCOC(=O)CSC(C)(C)C(=O)O.
What is the InChIKey of 2-(2-ethoxy-2-oxoethyl)sulfanyl-2-methylpropanoic acid?
The InChIKey is YXSWNMYSDKPVCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O4S/c1-4-12-6(9)5-13-8(2,3)7(10)11/h4-5H2,1-3H3,(H,10,11).
What are the key properties of 2-(2-ethoxy-2-oxoethyl)sulfanyl-2-methylpropanoic acid?
2-(2-ethoxy-2-oxoethyl)sulfanyl-2-methylpropanoic acid has a molecular weight of 206.26 g/mol, XLogP of 1.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethoxy-2-oxoethyl)sulfanyl-2-methylpropanoic acid is sourced from PubChem (CID 78969237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).