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

C9H14O4S — CID 106469932

IUPAC3-(2-methylsulfanylethyl)-4-oxooxane-3-carboxylic acid
SMILESCSCCC1(C(=O)O)COCCC1=O
InChIInChI=1S/C9H14O4S/c1-14-5-3-9(8(11)12)6-13-4-2-7(9)10/h2-6H2,1H3,(H,11,12)
InChIKeyIRRFMJQEWILLID-UHFFFAOYSA-N
MW218.27 g/mol
LogP0.80
Rot. Bonds4

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

3-(2-methylsulfanylethyl)-4-oxooxane-3-carboxylic acid (PubChem CID 106469932) has the molecular formula C9H14O4S and a molecular weight of 218.27 g/mol. Its IUPAC name is 3-(2-methylsulfanylethyl)-4-oxooxane-3-carboxylic acid.

Molecular Properties

Compound Name3-(2-methylsulfanylethyl)-4-oxooxane-3-carboxylic acid
PubChem CID106469932
Molecular FormulaC9H14O4S
Molecular Weight218.27 g/mol
Exact Mass218.06
IUPAC Name3-(2-methylsulfanylethyl)-4-oxooxane-3-carboxylic acid
SMILESCSCCC1(C(=O)O)COCCC1=O
InChIInChI=1S/C9H14O4S/c1-14-5-3-9(8(11)12)6-13-4-2-7(9)10/h2-6H2,1H3,(H,11,12)
InChIKeyIRRFMJQEWILLID-UHFFFAOYSA-N
XLogP0.80
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.27
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(Trifluoromethylsulfanyl)ethyl]oxane-3-carboxylic acid
CID 105793507
Ethyl 4-oxo-3-[2-(trifluoromethylsulfanyl)ethyl]oxane-3-carboxylate
CID 106469688
4-Oxo-3-[2-(trifluoromethylsulfanyl)ethyl]oxane-3-carboxylic acid
CID 106469934
Ethyl 2-acetyl-5-hydroxythiolane-2-carboxylate
CID 118119216
2-(4-Hydroxy-2-methylsulfanyl-6-oxooxan-4-yl)acetic acid
CID 167184727
3-(3-Methoxycarbonyl-4-oxothian-3-yl)propanoic acid
CID 13042140
3-(2-Methylsulfonylethyl)oxane-3-carboxylic acid
CID 63015413
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
3-(3-Ethylsulfanylpropyl)oxane-3-carboxylic acid
CID 105793611
3-(2-Ethylsulfanylethyl)oxane-3-carboxylic acid
CID 105793618

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylsulfanylethyl)-4-oxooxane-3-carboxylic acid?
The IUPAC name of 3-(2-methylsulfanylethyl)-4-oxooxane-3-carboxylic acid (CID 106469932) is 3-(2-methylsulfanylethyl)-4-oxooxane-3-carboxylic acid.
What is the SMILES notation for 3-(2-methylsulfanylethyl)-4-oxooxane-3-carboxylic acid?
The canonical SMILES for 3-(2-methylsulfanylethyl)-4-oxooxane-3-carboxylic acid is CSCCC1(C(=O)O)COCCC1=O.
What is the InChIKey of 3-(2-methylsulfanylethyl)-4-oxooxane-3-carboxylic acid?
The InChIKey is IRRFMJQEWILLID-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4S/c1-14-5-3-9(8(11)12)6-13-4-2-7(9)10/h2-6H2,1H3,(H,11,12).
What are the key properties of 3-(2-methylsulfanylethyl)-4-oxooxane-3-carboxylic acid?
3-(2-methylsulfanylethyl)-4-oxooxane-3-carboxylic acid has a molecular weight of 218.27 g/mol, XLogP of 0.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylsulfanylethyl)-4-oxooxane-3-carboxylic acid is sourced from PubChem (CID 106469932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).