2-(6-ethoxy-6-oxohexyl)sulfanyl-2-methylpropanoic acid

C12H22O4S — CID 81229762

IUPAC2-(6-ethoxy-6-oxohexyl)sulfanyl-2-methylpropanoic acid
SMILESCCOC(=O)CCCCCSC(C)(C)C(=O)O
InChIInChI=1S/C12H22O4S/c1-4-16-10(13)8-6-5-7-9-17-12(2,3)11(14)15/h4-9H2,1-3H3,(H,14,15)
InChIKeyQFHTWUYPSDRJGX-UHFFFAOYSA-N
MW262.37 g/mol
LogP2.71
Rot. Bonds9

About 2-(6-ethoxy-6-oxohexyl)sulfanyl-2-methylpropanoic acid

2-(6-ethoxy-6-oxohexyl)sulfanyl-2-methylpropanoic acid (PubChem CID 81229762) has the molecular formula C12H22O4S and a molecular weight of 262.37 g/mol. Its IUPAC name is 2-(6-ethoxy-6-oxohexyl)sulfanyl-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(6-ethoxy-6-oxohexyl)sulfanyl-2-methylpropanoic acid
PubChem CID81229762
Molecular FormulaC12H22O4S
Molecular Weight262.37 g/mol
Exact Mass262.12
IUPAC Name2-(6-ethoxy-6-oxohexyl)sulfanyl-2-methylpropanoic acid
SMILESCCOC(=O)CCCCCSC(C)(C)C(=O)O
InChIInChI=1S/C12H22O4S/c1-4-16-10(13)8-6-5-7-9-17-12(2,3)11(14)15/h4-9H2,1-3H3,(H,14,15)
InChIKeyQFHTWUYPSDRJGX-UHFFFAOYSA-N
XLogP2.71
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.37
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-(6-ethoxy-6-oxohexyl)sulfanyl-2-methylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 6-(trifluoromethylsulfanyl)hexanoate
CID 122376065
diethyl icosanedioate
CID 5058538
diethyl hexanedioate
CID 160747628
ethyl 8-(2-ethoxyethylsulfanyl)octanoate
CID 15020144
23-ethoxy-23-oxotricosanoic acid
CID 67326593
21-ethoxy-21-oxohenicosanoic acid
CID 155487301
ethyl 11-acetylsulfanylundecanoate
CID 122387380
sodium;diethyl decanedioate;hydride
CID 173076435
diethyl decanedioate;propanedioic acid
CID 174518023
pentakis(ethyl octanoate);hexane
CID 173194775
ethyl tetradecanoate
CID 89052756
CID 87572227
CID 87572227

Frequently Asked Questions

What is the IUPAC name of 2-(6-ethoxy-6-oxohexyl)sulfanyl-2-methylpropanoic acid?
The IUPAC name of 2-(6-ethoxy-6-oxohexyl)sulfanyl-2-methylpropanoic acid (CID 81229762) is 2-(6-ethoxy-6-oxohexyl)sulfanyl-2-methylpropanoic acid.
What is the SMILES notation for 2-(6-ethoxy-6-oxohexyl)sulfanyl-2-methylpropanoic acid?
The canonical SMILES for 2-(6-ethoxy-6-oxohexyl)sulfanyl-2-methylpropanoic acid is CCOC(=O)CCCCCSC(C)(C)C(=O)O.
What is the InChIKey of 2-(6-ethoxy-6-oxohexyl)sulfanyl-2-methylpropanoic acid?
The InChIKey is QFHTWUYPSDRJGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4S/c1-4-16-10(13)8-6-5-7-9-17-12(2,3)11(14)15/h4-9H2,1-3H3,(H,14,15).
What are the key properties of 2-(6-ethoxy-6-oxohexyl)sulfanyl-2-methylpropanoic acid?
2-(6-ethoxy-6-oxohexyl)sulfanyl-2-methylpropanoic acid has a molecular weight of 262.37 g/mol, XLogP of 2.71, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-ethoxy-6-oxohexyl)sulfanyl-2-methylpropanoic acid is sourced from PubChem (CID 81229762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).