3-ethoxythietane-3-carboxylic acid

C6H10O3S — CID 115012767

IUPAC3-ethoxythietane-3-carboxylic acid
SMILESCCOC1(C(=O)O)CSC1
InChIInChI=1S/C6H10O3S/c1-2-9-6(5(7)8)3-10-4-6/h2-4H2,1H3,(H,7,8)
InChIKeyQJWNRYGUZOATKB-UHFFFAOYSA-N
MW162.21 g/mol
LogP0.59
Rot. Bonds3

About 3-ethoxythietane-3-carboxylic acid

3-ethoxythietane-3-carboxylic acid (PubChem CID 115012767) has the molecular formula C6H10O3S and a molecular weight of 162.21 g/mol. Its IUPAC name is 3-ethoxythietane-3-carboxylic acid.

Molecular Properties

Compound Name3-ethoxythietane-3-carboxylic acid
PubChem CID115012767
Molecular FormulaC6H10O3S
Molecular Weight162.21 g/mol
Exact Mass162.04
IUPAC Name3-ethoxythietane-3-carboxylic acid
SMILESCCOC1(C(=O)O)CSC1
InChIInChI=1S/C6H10O3S/c1-2-9-6(5(7)8)3-10-4-6/h2-4H2,1H3,(H,7,8)
InChIKeyQJWNRYGUZOATKB-UHFFFAOYSA-N
XLogP0.59
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.21
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-methoxythietane-3-carboxylic acid
CID 105429212
4-ethoxyoxane-4-carboxylic acid
CID 78969464
1-ethoxy-3-methylcyclobutane-1-carboxylic acid
CID 103565777
3-ethoxy-1-ethylpyrrolidine-3-carboxylic acid
CID 105442578
1-cyclopropyl-4-ethoxypiperidine-4-carboxylic acid
CID 105466777
1-ethoxycyclopropane-1-carbonyl chloride
CID 45081272
3-prop-2-enoxythiolane-3-carboxylic acid
CID 82238717
3-(2-chloroethoxy)thiolane-3-carboxylic acid
CID 83225173
6-bromo-2-ethoxy-3,4-dihydro-1H-naphthalene-2-carboxylic acid
CID 115616483
2,5-diethoxy-1,4-dioxane-2,5-dicarboxylic acid
CID 66981661
3-(2-chloroethoxy)thiane-3-carboxylic acid
CID 83226033
1-benzyl-4-ethoxypiperidine-4-carboxylic acid
CID 84711075

Frequently Asked Questions

What is the IUPAC name of 3-ethoxythietane-3-carboxylic acid?
The IUPAC name of 3-ethoxythietane-3-carboxylic acid (CID 115012767) is 3-ethoxythietane-3-carboxylic acid.
What is the SMILES notation for 3-ethoxythietane-3-carboxylic acid?
The canonical SMILES for 3-ethoxythietane-3-carboxylic acid is CCOC1(C(=O)O)CSC1.
What is the InChIKey of 3-ethoxythietane-3-carboxylic acid?
The InChIKey is QJWNRYGUZOATKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O3S/c1-2-9-6(5(7)8)3-10-4-6/h2-4H2,1H3,(H,7,8).
What are the key properties of 3-ethoxythietane-3-carboxylic acid?
3-ethoxythietane-3-carboxylic acid has a molecular weight of 162.21 g/mol, XLogP of 0.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxythietane-3-carboxylic acid is sourced from PubChem (CID 115012767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).