3-(3-ethylsulfanylpropyl)-4-oxooxane-3-carboxylic acid

C11H18O4S — CID 106470089

IUPAC3-(3-ethylsulfanylpropyl)-4-oxooxane-3-carboxylic acid
SMILESCCSCCCC1(C(=O)O)COCCC1=O
InChIInChI=1S/C11H18O4S/c1-2-16-7-3-5-11(10(13)14)8-15-6-4-9(11)12/h2-8H2,1H3,(H,13,14)
InChIKeyJCRMZYZGISLTQV-UHFFFAOYSA-N
MW246.33 g/mol
LogP1.58
Rot. Bonds6

About 3-(3-ethylsulfanylpropyl)-4-oxooxane-3-carboxylic acid

3-(3-ethylsulfanylpropyl)-4-oxooxane-3-carboxylic acid (PubChem CID 106470089) has the molecular formula C11H18O4S and a molecular weight of 246.33 g/mol. Its IUPAC name is 3-(3-ethylsulfanylpropyl)-4-oxooxane-3-carboxylic acid.

Molecular Properties

Compound Name3-(3-ethylsulfanylpropyl)-4-oxooxane-3-carboxylic acid
PubChem CID106470089
Molecular FormulaC11H18O4S
Molecular Weight246.33 g/mol
Exact Mass246.09
IUPAC Name3-(3-ethylsulfanylpropyl)-4-oxooxane-3-carboxylic acid
SMILESCCSCCCC1(C(=O)O)COCCC1=O
InChIInChI=1S/C11H18O4S/c1-2-16-7-3-5-11(10(13)14)8-15-6-4-9(11)12/h2-8H2,1H3,(H,13,14)
InChIKeyJCRMZYZGISLTQV-UHFFFAOYSA-N
XLogP1.58
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4-Oxo-3-[2-(trifluoromethylsulfanyl)ethyl]oxane-3-carboxylic acid
CID 106469934
diethyl 2,6-dimethyl-4-oxotetrahydro-2H-thiopyran-3,5-dicarboxylate
CID 4337865
3-(3-Methoxycarbonyl-4-oxothian-3-yl)propanoic acid
CID 13042140
Diethyl 2-(3-hydroxy-4,4-dimethylthian-3-yl)propanedioate
CID 79956174
diethyl (2S,3R,5S,6R)-2,6-dimethyl-4-oxothiane-3,5-dicarboxylate
CID 92140734
diethyl (2R,3R,5S,6R)-2,6-dimethyl-4-oxothiane-3,5-dicarboxylate
CID 92260244
diethyl (2R,3S,5S,6S)-2,6-dimethyl-4-oxothiane-3,5-dicarboxylate
CID 92260609
diethyl (2R,3S,5S,6R)-2,6-dimethyl-4-oxothiane-3,5-dicarboxylate
CID 92260612
diethyl (2S,3S,5R,6S)-2,6-dimethyl-4-oxothiane-3,5-dicarboxylate
CID 92836097
3-(3-Methylsulfanylpropyl)oxane-3-carboxylic acid
CID 105793525
3-(2-Methylsulfanylethyl)oxane-3-carboxylic acid
CID 105793529
3-(2-Propan-2-ylsulfonylethyl)oxane-3-carboxylic acid
CID 105793536

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethylsulfanylpropyl)-4-oxooxane-3-carboxylic acid?
The IUPAC name of 3-(3-ethylsulfanylpropyl)-4-oxooxane-3-carboxylic acid (CID 106470089) is 3-(3-ethylsulfanylpropyl)-4-oxooxane-3-carboxylic acid.
What is the SMILES notation for 3-(3-ethylsulfanylpropyl)-4-oxooxane-3-carboxylic acid?
The canonical SMILES for 3-(3-ethylsulfanylpropyl)-4-oxooxane-3-carboxylic acid is CCSCCCC1(C(=O)O)COCCC1=O.
What is the InChIKey of 3-(3-ethylsulfanylpropyl)-4-oxooxane-3-carboxylic acid?
The InChIKey is JCRMZYZGISLTQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O4S/c1-2-16-7-3-5-11(10(13)14)8-15-6-4-9(11)12/h2-8H2,1H3,(H,13,14).
What are the key properties of 3-(3-ethylsulfanylpropyl)-4-oxooxane-3-carboxylic acid?
3-(3-ethylsulfanylpropyl)-4-oxooxane-3-carboxylic acid has a molecular weight of 246.33 g/mol, XLogP of 1.58, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethylsulfanylpropyl)-4-oxooxane-3-carboxylic acid is sourced from PubChem (CID 106470089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).