2-(3-ethoxythietan-3-yl)acetic acid

C7H12O3S — CID 115014746

IUPAC2-(3-ethoxythietan-3-yl)acetic acid
SMILESCCOC1(CC(=O)O)CSC1
InChIInChI=1S/C7H12O3S/c1-2-10-7(3-6(8)9)4-11-5-7/h2-5H2,1H3,(H,8,9)
InChIKeyNJMMTAZIOGCKBD-UHFFFAOYSA-N
MW176.24 g/mol
LogP0.98
Rot. Bonds4

About 2-(3-ethoxythietan-3-yl)acetic acid

2-(3-ethoxythietan-3-yl)acetic acid (PubChem CID 115014746) has the molecular formula C7H12O3S and a molecular weight of 176.24 g/mol. Its IUPAC name is 2-(3-ethoxythietan-3-yl)acetic acid.

Molecular Properties

Compound Name2-(3-ethoxythietan-3-yl)acetic acid
PubChem CID115014746
Molecular FormulaC7H12O3S
Molecular Weight176.24 g/mol
Exact Mass176.05
IUPAC Name2-(3-ethoxythietan-3-yl)acetic acid
SMILESCCOC1(CC(=O)O)CSC1
InChIInChI=1S/C7H12O3S/c1-2-10-7(3-6(8)9)4-11-5-7/h2-5H2,1H3,(H,8,9)
InChIKeyNJMMTAZIOGCKBD-UHFFFAOYSA-N
XLogP0.98
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.24
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-ethoxythietan-3-yl)acetic acid?
The IUPAC name of 2-(3-ethoxythietan-3-yl)acetic acid (CID 115014746) is 2-(3-ethoxythietan-3-yl)acetic acid.
What is the SMILES notation for 2-(3-ethoxythietan-3-yl)acetic acid?
The canonical SMILES for 2-(3-ethoxythietan-3-yl)acetic acid is CCOC1(CC(=O)O)CSC1.
What is the InChIKey of 2-(3-ethoxythietan-3-yl)acetic acid?
The InChIKey is NJMMTAZIOGCKBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3S/c1-2-10-7(3-6(8)9)4-11-5-7/h2-5H2,1H3,(H,8,9).
What are the key properties of 2-(3-ethoxythietan-3-yl)acetic acid?
2-(3-ethoxythietan-3-yl)acetic acid has a molecular weight of 176.24 g/mol, XLogP of 0.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethoxythietan-3-yl)acetic acid is sourced from PubChem (CID 115014746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).