ethyl 2-(3,4-dimethylphenyl)sulfanyl-2-fluoroacetate

C12H15FO2S — CID 79357054

IUPACethyl 2-(3,4-dimethylphenyl)sulfanyl-2-fluoroacetate
SMILESCCOC(=O)C(F)Sc1ccc(C)c(C)c1
InChIInChI=1S/C12H15FO2S/c1-4-15-12(14)11(13)16-10-6-5-8(2)9(3)7-10/h5-7,11H,4H2,1-3H3
InChIKeyVPSWEJPUSKMLKI-UHFFFAOYSA-N
MW242.31 g/mol
LogP3.25
Rot. Bonds4

About ethyl 2-(3,4-dimethylphenyl)sulfanyl-2-fluoroacetate

ethyl 2-(3,4-dimethylphenyl)sulfanyl-2-fluoroacetate (PubChem CID 79357054) has the molecular formula C12H15FO2S and a molecular weight of 242.31 g/mol. Its IUPAC name is ethyl 2-(3,4-dimethylphenyl)sulfanyl-2-fluoroacetate.

Molecular Properties

Compound Nameethyl 2-(3,4-dimethylphenyl)sulfanyl-2-fluoroacetate
PubChem CID79357054
Molecular FormulaC12H15FO2S
Molecular Weight242.31 g/mol
Exact Mass242.08
IUPAC Nameethyl 2-(3,4-dimethylphenyl)sulfanyl-2-fluoroacetate
SMILESCCOC(=O)C(F)Sc1ccc(C)c(C)c1
InChIInChI=1S/C12H15FO2S/c1-4-15-12(14)11(13)16-10-6-5-8(2)9(3)7-10/h5-7,11H,4H2,1-3H3
InChIKeyVPSWEJPUSKMLKI-UHFFFAOYSA-N
XLogP3.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3,4-dimethylphenyl)sulfanyl-2-fluoroacetate?
The IUPAC name of ethyl 2-(3,4-dimethylphenyl)sulfanyl-2-fluoroacetate (CID 79357054) is ethyl 2-(3,4-dimethylphenyl)sulfanyl-2-fluoroacetate.
What is the SMILES notation for ethyl 2-(3,4-dimethylphenyl)sulfanyl-2-fluoroacetate?
The canonical SMILES for ethyl 2-(3,4-dimethylphenyl)sulfanyl-2-fluoroacetate is CCOC(=O)C(F)Sc1ccc(C)c(C)c1.
What is the InChIKey of ethyl 2-(3,4-dimethylphenyl)sulfanyl-2-fluoroacetate?
The InChIKey is VPSWEJPUSKMLKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FO2S/c1-4-15-12(14)11(13)16-10-6-5-8(2)9(3)7-10/h5-7,11H,4H2,1-3H3.
What are the key properties of ethyl 2-(3,4-dimethylphenyl)sulfanyl-2-fluoroacetate?
ethyl 2-(3,4-dimethylphenyl)sulfanyl-2-fluoroacetate has a molecular weight of 242.31 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3,4-dimethylphenyl)sulfanyl-2-fluoroacetate is sourced from PubChem (CID 79357054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).