ethyl (2R)-3,3-dimethyl-2-(2-methylsulfanylethyl)butanoate

C11H22O2S — CID 89433263

IUPACethyl (2R)-3,3-dimethyl-2-(2-methylsulfanylethyl)butanoate
SMILESCCOC(=O)[C@H](CCSC)C(C)(C)C
InChIInChI=1S/C11H22O2S/c1-6-13-10(12)9(7-8-14-5)11(2,3)4/h9H,6-8H2,1-5H3/t9-/m0/s1
InChIKeyVUKOCDCKIUDFBL-VIFPVBQESA-N
MW218.36 g/mol
LogP2.96
Rot. Bonds5

About ethyl (2R)-3,3-dimethyl-2-(2-methylsulfanylethyl)butanoate

ethyl (2R)-3,3-dimethyl-2-(2-methylsulfanylethyl)butanoate (PubChem CID 89433263) has the molecular formula C11H22O2S and a molecular weight of 218.36 g/mol. Its IUPAC name is ethyl (2R)-3,3-dimethyl-2-(2-methylsulfanylethyl)butanoate.

Molecular Properties

Compound Nameethyl (2R)-3,3-dimethyl-2-(2-methylsulfanylethyl)butanoate
PubChem CID89433263
Molecular FormulaC11H22O2S
Molecular Weight218.36 g/mol
Exact Mass218.13
IUPAC Nameethyl (2R)-3,3-dimethyl-2-(2-methylsulfanylethyl)butanoate
SMILESCCOC(=O)[C@H](CCSC)C(C)(C)C
InChIInChI=1S/C11H22O2S/c1-6-13-10(12)9(7-8-14-5)11(2,3)4/h9H,6-8H2,1-5H3/t9-/m0/s1
InChIKeyVUKOCDCKIUDFBL-VIFPVBQESA-N
XLogP2.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.36
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl (2R)-3,3-dimethyl-2-(2-methylsulfanylethyl)butanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-3,3-dimethyl-2-(2-methylsulfanylethyl)butanoate?
The IUPAC name of ethyl (2R)-3,3-dimethyl-2-(2-methylsulfanylethyl)butanoate (CID 89433263) is ethyl (2R)-3,3-dimethyl-2-(2-methylsulfanylethyl)butanoate.
What is the SMILES notation for ethyl (2R)-3,3-dimethyl-2-(2-methylsulfanylethyl)butanoate?
The canonical SMILES for ethyl (2R)-3,3-dimethyl-2-(2-methylsulfanylethyl)butanoate is CCOC(=O)[C@H](CCSC)C(C)(C)C.
What is the InChIKey of ethyl (2R)-3,3-dimethyl-2-(2-methylsulfanylethyl)butanoate?
The InChIKey is VUKOCDCKIUDFBL-VIFPVBQESA-N. The full InChI is InChI=1S/C11H22O2S/c1-6-13-10(12)9(7-8-14-5)11(2,3)4/h9H,6-8H2,1-5H3/t9-/m0/s1.
What are the key properties of ethyl (2R)-3,3-dimethyl-2-(2-methylsulfanylethyl)butanoate?
ethyl (2R)-3,3-dimethyl-2-(2-methylsulfanylethyl)butanoate has a molecular weight of 218.36 g/mol, XLogP of 2.96, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-3,3-dimethyl-2-(2-methylsulfanylethyl)butanoate is sourced from PubChem (CID 89433263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).