ethyl 2-(4-methylphenyl)sulfinylacetate

C11H14O3S — CID 13068871

IUPACethyl 2-(4-methylphenyl)sulfinylacetate
SMILESCCOC(=O)CS(=O)c1ccc(C)cc1
InChIInChI=1S/C11H14O3S/c1-3-14-11(12)8-15(13)10-6-4-9(2)5-7-10/h4-7H,3,8H2,1-2H3
InChIKeyHMJPGZAQKXEQCN-UHFFFAOYSA-N
MW226.30 g/mol
LogP1.67
Rot. Bonds4

About ethyl 2-(4-methylphenyl)sulfinylacetate

ethyl 2-(4-methylphenyl)sulfinylacetate (PubChem CID 13068871) has the molecular formula C11H14O3S and a molecular weight of 226.30 g/mol. Its IUPAC name is ethyl 2-(4-methylphenyl)sulfinylacetate.

Molecular Properties

Compound Nameethyl 2-(4-methylphenyl)sulfinylacetate
PubChem CID13068871
Molecular FormulaC11H14O3S
Molecular Weight226.30 g/mol
Exact Mass226.07
IUPAC Nameethyl 2-(4-methylphenyl)sulfinylacetate
SMILESCCOC(=O)CS(=O)c1ccc(C)cc1
InChIInChI=1S/C11H14O3S/c1-3-14-11(12)8-15(13)10-6-4-9(2)5-7-10/h4-7H,3,8H2,1-2H3
InChIKeyHMJPGZAQKXEQCN-UHFFFAOYSA-N
XLogP1.67
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-methylphenyl)sulfinylacetate?
The IUPAC name of ethyl 2-(4-methylphenyl)sulfinylacetate (CID 13068871) is ethyl 2-(4-methylphenyl)sulfinylacetate.
What is the SMILES notation for ethyl 2-(4-methylphenyl)sulfinylacetate?
The canonical SMILES for ethyl 2-(4-methylphenyl)sulfinylacetate is CCOC(=O)CS(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl 2-(4-methylphenyl)sulfinylacetate?
The InChIKey is HMJPGZAQKXEQCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3S/c1-3-14-11(12)8-15(13)10-6-4-9(2)5-7-10/h4-7H,3,8H2,1-2H3.
What are the key properties of ethyl 2-(4-methylphenyl)sulfinylacetate?
ethyl 2-(4-methylphenyl)sulfinylacetate has a molecular weight of 226.30 g/mol, XLogP of 1.67, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-methylphenyl)sulfinylacetate is sourced from PubChem (CID 13068871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).