ethyl 2-methyl-2-[4-(trifluoromethylsulfanyl)phenyl]cyclopropane-1-carboxylate

C14H15F3O2S — CID 67046898

IUPACethyl 2-methyl-2-[4-(trifluoromethylsulfanyl)phenyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1CC1(C)c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C14H15F3O2S/c1-3-19-12(18)11-8-13(11,2)9-4-6-10(7-5-9)20-14(15,16)17/h4-7,11H,3,8H2,1-2H3
InChIKeyUJONTCGXQCDDFC-UHFFFAOYSA-N
MW304.33 g/mol
LogP4.14
Rot. Bonds4

About ethyl 2-methyl-2-[4-(trifluoromethylsulfanyl)phenyl]cyclopropane-1-carboxylate

ethyl 2-methyl-2-[4-(trifluoromethylsulfanyl)phenyl]cyclopropane-1-carboxylate (PubChem CID 67046898) has the molecular formula C14H15F3O2S and a molecular weight of 304.33 g/mol. Its IUPAC name is ethyl 2-methyl-2-[4-(trifluoromethylsulfanyl)phenyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-methyl-2-[4-(trifluoromethylsulfanyl)phenyl]cyclopropane-1-carboxylate
PubChem CID67046898
Molecular FormulaC14H15F3O2S
Molecular Weight304.33 g/mol
Exact Mass304.07
IUPAC Nameethyl 2-methyl-2-[4-(trifluoromethylsulfanyl)phenyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1CC1(C)c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C14H15F3O2S/c1-3-19-12(18)11-8-13(11,2)9-4-6-10(7-5-9)20-14(15,16)17/h4-7,11H,3,8H2,1-2H3
InChIKeyUJONTCGXQCDDFC-UHFFFAOYSA-N
XLogP4.14
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.33
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl 2-methyl-2-[4-(trifluoromethylsulfanyl)phenyl]cyclopropane-1-carboxylate 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-methyl-2-[4-(trifluoromethylsulfanyl)phenyl]cyclopropane-1-carboxylate?
The IUPAC name of ethyl 2-methyl-2-[4-(trifluoromethylsulfanyl)phenyl]cyclopropane-1-carboxylate (CID 67046898) is ethyl 2-methyl-2-[4-(trifluoromethylsulfanyl)phenyl]cyclopropane-1-carboxylate.
What is the SMILES notation for ethyl 2-methyl-2-[4-(trifluoromethylsulfanyl)phenyl]cyclopropane-1-carboxylate?
The canonical SMILES for ethyl 2-methyl-2-[4-(trifluoromethylsulfanyl)phenyl]cyclopropane-1-carboxylate is CCOC(=O)C1CC1(C)c1ccc(SC(F)(F)F)cc1.
What is the InChIKey of ethyl 2-methyl-2-[4-(trifluoromethylsulfanyl)phenyl]cyclopropane-1-carboxylate?
The InChIKey is UJONTCGXQCDDFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3O2S/c1-3-19-12(18)11-8-13(11,2)9-4-6-10(7-5-9)20-14(15,16)17/h4-7,11H,3,8H2,1-2H3.
What are the key properties of ethyl 2-methyl-2-[4-(trifluoromethylsulfanyl)phenyl]cyclopropane-1-carboxylate?
ethyl 2-methyl-2-[4-(trifluoromethylsulfanyl)phenyl]cyclopropane-1-carboxylate has a molecular weight of 304.33 g/mol, XLogP of 4.14, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-2-[4-(trifluoromethylsulfanyl)phenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 67046898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).