2-ethoxy-3-(3-hydroxy-2-methylpropyl)sulfanylpropanoic acid

C9H18O4S — CID 66103885

IUPAC2-ethoxy-3-(3-hydroxy-2-methylpropyl)sulfanylpropanoic acid
SMILESCCOC(CSCC(C)CO)C(=O)O
InChIInChI=1S/C9H18O4S/c1-3-13-8(9(11)12)6-14-5-7(2)4-10/h7-8,10H,3-6H2,1-2H3,(H,11,12)
InChIKeyNANIHAVDFSPCSV-UHFFFAOYSA-N
MW222.31 g/mol
LogP0.84
Rot. Bonds8

About 2-ethoxy-3-(3-hydroxy-2-methylpropyl)sulfanylpropanoic acid

2-ethoxy-3-(3-hydroxy-2-methylpropyl)sulfanylpropanoic acid (PubChem CID 66103885) has the molecular formula C9H18O4S and a molecular weight of 222.31 g/mol. Its IUPAC name is 2-ethoxy-3-(3-hydroxy-2-methylpropyl)sulfanylpropanoic acid.

Molecular Properties

Compound Name2-ethoxy-3-(3-hydroxy-2-methylpropyl)sulfanylpropanoic acid
PubChem CID66103885
Molecular FormulaC9H18O4S
Molecular Weight222.31 g/mol
Exact Mass222.09
IUPAC Name2-ethoxy-3-(3-hydroxy-2-methylpropyl)sulfanylpropanoic acid
SMILESCCOC(CSCC(C)CO)C(=O)O
InChIInChI=1S/C9H18O4S/c1-3-13-8(9(11)12)6-14-5-7(2)4-10/h7-8,10H,3-6H2,1-2H3,(H,11,12)
InChIKeyNANIHAVDFSPCSV-UHFFFAOYSA-N
XLogP0.84
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-3-(3-hydroxy-2-methylpropyl)sulfanylpropanoic acid?
The IUPAC name of 2-ethoxy-3-(3-hydroxy-2-methylpropyl)sulfanylpropanoic acid (CID 66103885) is 2-ethoxy-3-(3-hydroxy-2-methylpropyl)sulfanylpropanoic acid.
What is the SMILES notation for 2-ethoxy-3-(3-hydroxy-2-methylpropyl)sulfanylpropanoic acid?
The canonical SMILES for 2-ethoxy-3-(3-hydroxy-2-methylpropyl)sulfanylpropanoic acid is CCOC(CSCC(C)CO)C(=O)O.
What is the InChIKey of 2-ethoxy-3-(3-hydroxy-2-methylpropyl)sulfanylpropanoic acid?
The InChIKey is NANIHAVDFSPCSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O4S/c1-3-13-8(9(11)12)6-14-5-7(2)4-10/h7-8,10H,3-6H2,1-2H3,(H,11,12).
What are the key properties of 2-ethoxy-3-(3-hydroxy-2-methylpropyl)sulfanylpropanoic acid?
2-ethoxy-3-(3-hydroxy-2-methylpropyl)sulfanylpropanoic acid has a molecular weight of 222.31 g/mol, XLogP of 0.84, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-3-(3-hydroxy-2-methylpropyl)sulfanylpropanoic acid is sourced from PubChem (CID 66103885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).