2-ethoxy-2-(thiolan-3-yl)acetic acid

C8H14O3S — CID 107133941

IUPAC2-ethoxy-2-(thiolan-3-yl)acetic acid
SMILESCCOC(C(=O)O)C1CCSC1
InChIInChI=1S/C8H14O3S/c1-2-11-7(8(9)10)6-3-4-12-5-6/h6-7H,2-5H2,1H3,(H,9,10)
InChIKeyNIOXIXNPPWCEPF-UHFFFAOYSA-N
MW190.26 g/mol
LogP1.23
Rot. Bonds4

About 2-ethoxy-2-(thiolan-3-yl)acetic acid

2-ethoxy-2-(thiolan-3-yl)acetic acid (PubChem CID 107133941) has the molecular formula C8H14O3S and a molecular weight of 190.26 g/mol. Its IUPAC name is 2-ethoxy-2-(thiolan-3-yl)acetic acid.

Molecular Properties

Compound Name2-ethoxy-2-(thiolan-3-yl)acetic acid
PubChem CID107133941
Molecular FormulaC8H14O3S
Molecular Weight190.26 g/mol
Exact Mass190.07
IUPAC Name2-ethoxy-2-(thiolan-3-yl)acetic acid
SMILESCCOC(C(=O)O)C1CCSC1
InChIInChI=1S/C8H14O3S/c1-2-11-7(8(9)10)6-3-4-12-5-6/h6-7H,2-5H2,1H3,(H,9,10)
InChIKeyNIOXIXNPPWCEPF-UHFFFAOYSA-N
XLogP1.23
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.26
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-2-(thiolan-3-yl)acetic acid?
The IUPAC name of 2-ethoxy-2-(thiolan-3-yl)acetic acid (CID 107133941) is 2-ethoxy-2-(thiolan-3-yl)acetic acid.
What is the SMILES notation for 2-ethoxy-2-(thiolan-3-yl)acetic acid?
The canonical SMILES for 2-ethoxy-2-(thiolan-3-yl)acetic acid is CCOC(C(=O)O)C1CCSC1.
What is the InChIKey of 2-ethoxy-2-(thiolan-3-yl)acetic acid?
The InChIKey is NIOXIXNPPWCEPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3S/c1-2-11-7(8(9)10)6-3-4-12-5-6/h6-7H,2-5H2,1H3,(H,9,10).
What are the key properties of 2-ethoxy-2-(thiolan-3-yl)acetic acid?
2-ethoxy-2-(thiolan-3-yl)acetic acid has a molecular weight of 190.26 g/mol, XLogP of 1.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-2-(thiolan-3-yl)acetic acid is sourced from PubChem (CID 107133941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).