3-(2-ethylsulfanylethyl)-4-oxooxane-3-carboxylic acid

C10H16O4S — CID 106470137

IUPAC3-(2-ethylsulfanylethyl)-4-oxooxane-3-carboxylic acid
SMILESCCSCCC1(C(=O)O)COCCC1=O
InChIInChI=1S/C10H16O4S/c1-2-15-6-4-10(9(12)13)7-14-5-3-8(10)11/h2-7H2,1H3,(H,12,13)
InChIKeyGRZHQKHWFIYSDJ-UHFFFAOYSA-N
MW232.30 g/mol
LogP1.19
Rot. Bonds5

About 3-(2-ethylsulfanylethyl)-4-oxooxane-3-carboxylic acid

3-(2-ethylsulfanylethyl)-4-oxooxane-3-carboxylic acid (PubChem CID 106470137) has the molecular formula C10H16O4S and a molecular weight of 232.30 g/mol. Its IUPAC name is 3-(2-ethylsulfanylethyl)-4-oxooxane-3-carboxylic acid.

Molecular Properties

Compound Name3-(2-ethylsulfanylethyl)-4-oxooxane-3-carboxylic acid
PubChem CID106470137
Molecular FormulaC10H16O4S
Molecular Weight232.30 g/mol
Exact Mass232.08
IUPAC Name3-(2-ethylsulfanylethyl)-4-oxooxane-3-carboxylic acid
SMILESCCSCCC1(C(=O)O)COCCC1=O
InChIInChI=1S/C10H16O4S/c1-2-15-6-4-10(9(12)13)7-14-5-3-8(10)11/h2-7H2,1H3,(H,12,13)
InChIKeyGRZHQKHWFIYSDJ-UHFFFAOYSA-N
XLogP1.19
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.30
LogP ≤ 51.19
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

Ethyl 4-oxo-3-[2-(trifluoromethylsulfanyl)ethyl]oxane-3-carboxylate
CID 106469688
4-Oxo-3-[2-(trifluoromethylsulfanyl)ethyl]oxane-3-carboxylic acid
CID 106469934
2-(Tert-butylsulfanylmethyl)-2-ethoxycarbonylhexanoic acid
CID 117687312
(2R)-2-(tert-butylsulfanylmethyl)-2-ethoxycarbonylhexanoic acid
CID 117687393
(2S)-2-(tert-butylsulfanylmethyl)-2-ethoxycarbonylhexanoic acid
CID 117687443
Ethyl 2-acetyl-5-hydroxythiolane-2-carboxylate
CID 118119216
3-(3-Methoxycarbonyl-4-oxothian-3-yl)propanoic acid
CID 13042140
Ethyl 2-(3-hydroxythian-3-yl)-2-methylpropanoate
CID 62873498
3-(2-Methylsulfonylethyl)oxane-3-carboxylic acid
CID 63015413
Ethyl 2-(3-hydroxy-5,5-dimethylthian-3-yl)acetate
CID 79946489
Diethyl 2-(3-hydroxy-5,5-dimethylthian-3-yl)propanedioate
CID 79946757
Ethyl 2-(3-hydroxy-2-methylthian-3-yl)-2-methylpropanoate
CID 79952464

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethylsulfanylethyl)-4-oxooxane-3-carboxylic acid?
The IUPAC name of 3-(2-ethylsulfanylethyl)-4-oxooxane-3-carboxylic acid (CID 106470137) is 3-(2-ethylsulfanylethyl)-4-oxooxane-3-carboxylic acid.
What is the SMILES notation for 3-(2-ethylsulfanylethyl)-4-oxooxane-3-carboxylic acid?
The canonical SMILES for 3-(2-ethylsulfanylethyl)-4-oxooxane-3-carboxylic acid is CCSCCC1(C(=O)O)COCCC1=O.
What is the InChIKey of 3-(2-ethylsulfanylethyl)-4-oxooxane-3-carboxylic acid?
The InChIKey is GRZHQKHWFIYSDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O4S/c1-2-15-6-4-10(9(12)13)7-14-5-3-8(10)11/h2-7H2,1H3,(H,12,13).
What are the key properties of 3-(2-ethylsulfanylethyl)-4-oxooxane-3-carboxylic acid?
3-(2-ethylsulfanylethyl)-4-oxooxane-3-carboxylic acid has a molecular weight of 232.30 g/mol, XLogP of 1.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethylsulfanylethyl)-4-oxooxane-3-carboxylic acid is sourced from PubChem (CID 106470137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).