2-butoxyethyl 3-methyl-2-sulfanylbutanoate

C11H22O3S — CID 107018535

IUPAC2-butoxyethyl 3-methyl-2-sulfanylbutanoate
SMILESCCCCOCCOC(=O)C(S)C(C)C
InChIInChI=1S/C11H22O3S/c1-4-5-6-13-7-8-14-11(12)10(15)9(2)3/h9-10,15H,4-8H2,1-3H3
InChIKeyJERAOOUDGVWCEP-UHFFFAOYSA-N
MW234.36 g/mol
LogP2.30
Rot. Bonds8

About 2-butoxyethyl 3-methyl-2-sulfanylbutanoate

2-butoxyethyl 3-methyl-2-sulfanylbutanoate (PubChem CID 107018535) has the molecular formula C11H22O3S and a molecular weight of 234.36 g/mol. Its IUPAC name is 2-butoxyethyl 3-methyl-2-sulfanylbutanoate.

Molecular Properties

Compound Name2-butoxyethyl 3-methyl-2-sulfanylbutanoate
PubChem CID107018535
Molecular FormulaC11H22O3S
Molecular Weight234.36 g/mol
Exact Mass234.13
IUPAC Name2-butoxyethyl 3-methyl-2-sulfanylbutanoate
SMILESCCCCOCCOC(=O)C(S)C(C)C
InChIInChI=1S/C11H22O3S/c1-4-5-6-13-7-8-14-11(12)10(15)9(2)3/h9-10,15H,4-8H2,1-3H3
InChIKeyJERAOOUDGVWCEP-UHFFFAOYSA-N
XLogP2.30
TPSA35.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.36
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-butoxyethyl 3-methyl-2-sulfanylbutanoate 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

2-butoxyethyl (2R)-2-amino-3-methylbutanoate
CID 79009790
2-methoxyethyl 3-methyl-2-sulfanylbutanoate
CID 107018500
2-butoxyethyl (2R)-2-amino-3-sulfanylpropanoate
CID 107774143
2-butoxyethyl 3-chloro-2-methylpropanoate
CID 175064019
2-butoxyethyl 2-(methylamino)propanoate
CID 62638365
bis[2-(2-butoxyethoxy)ethyl] oxalate
CID 3521781
bis[2-(2-butoxyethoxy)ethyl] 2-butylpropanedioate
CID 101278845
2-hexoxyethyl 2-methylpropanoate
CID 88618751
2-[2-[2-(2-dodecoxyethoxy)ethoxy]ethoxy]ethyl 2-hydroxypropanoate
CID 56949346
2-(2-octoxyethoxy)ethyl 2-hydroxypropanoate
CID 122514665
2-(2-butoxyethoxy)ethyl acetate;2-butoxyethyl acetate
CID 158130160
2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]ethyl hydrogen carbonate
CID 87841701

Frequently Asked Questions

What is the IUPAC name of 2-butoxyethyl 3-methyl-2-sulfanylbutanoate?
The IUPAC name of 2-butoxyethyl 3-methyl-2-sulfanylbutanoate (CID 107018535) is 2-butoxyethyl 3-methyl-2-sulfanylbutanoate.
What is the SMILES notation for 2-butoxyethyl 3-methyl-2-sulfanylbutanoate?
The canonical SMILES for 2-butoxyethyl 3-methyl-2-sulfanylbutanoate is CCCCOCCOC(=O)C(S)C(C)C.
What is the InChIKey of 2-butoxyethyl 3-methyl-2-sulfanylbutanoate?
The InChIKey is JERAOOUDGVWCEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O3S/c1-4-5-6-13-7-8-14-11(12)10(15)9(2)3/h9-10,15H,4-8H2,1-3H3.
What are the key properties of 2-butoxyethyl 3-methyl-2-sulfanylbutanoate?
2-butoxyethyl 3-methyl-2-sulfanylbutanoate has a molecular weight of 234.36 g/mol, XLogP of 2.30, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxyethyl 3-methyl-2-sulfanylbutanoate is sourced from PubChem (CID 107018535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).