ethyl 2,4,6-trimethylbenzenesulfinate

C11H16O2S — CID 121218737

IUPACethyl 2,4,6-trimethylbenzenesulfinate
SMILESCCOS(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C11H16O2S/c1-5-13-14(12)11-9(3)6-8(2)7-10(11)4/h6-7H,5H2,1-4H3
InChIKeyZBVLFECVJCSVOA-UHFFFAOYSA-N
MW212.31 g/mol
LogP2.67
Rot. Bonds3

About ethyl 2,4,6-trimethylbenzenesulfinate

ethyl 2,4,6-trimethylbenzenesulfinate (PubChem CID 121218737) has the molecular formula C11H16O2S and a molecular weight of 212.31 g/mol. Its IUPAC name is ethyl 2,4,6-trimethylbenzenesulfinate.

Molecular Properties

Compound Nameethyl 2,4,6-trimethylbenzenesulfinate
PubChem CID121218737
Molecular FormulaC11H16O2S
Molecular Weight212.31 g/mol
Exact Mass212.09
IUPAC Nameethyl 2,4,6-trimethylbenzenesulfinate
SMILESCCOS(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C11H16O2S/c1-5-13-14(12)11-9(3)6-8(2)7-10(11)4/h6-7H,5H2,1-4H3
InChIKeyZBVLFECVJCSVOA-UHFFFAOYSA-N
XLogP2.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.31
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze ethyl 2,4,6-trimethylbenzenesulfinate 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 2,4,6-trimethylbenzenesulfinate?
The IUPAC name of ethyl 2,4,6-trimethylbenzenesulfinate (CID 121218737) is ethyl 2,4,6-trimethylbenzenesulfinate.
What is the SMILES notation for ethyl 2,4,6-trimethylbenzenesulfinate?
The canonical SMILES for ethyl 2,4,6-trimethylbenzenesulfinate is CCOS(=O)c1c(C)cc(C)cc1C.
What is the InChIKey of ethyl 2,4,6-trimethylbenzenesulfinate?
The InChIKey is ZBVLFECVJCSVOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2S/c1-5-13-14(12)11-9(3)6-8(2)7-10(11)4/h6-7H,5H2,1-4H3.
What are the key properties of ethyl 2,4,6-trimethylbenzenesulfinate?
ethyl 2,4,6-trimethylbenzenesulfinate has a molecular weight of 212.31 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,4,6-trimethylbenzenesulfinate is sourced from PubChem (CID 121218737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).