ethyl 1-[4-(trifluoromethyl)phenyl]sulfanylcyclobutane-1-carboxylate

C14H15F3O2S — CID 58198736

IUPACethyl 1-[4-(trifluoromethyl)phenyl]sulfanylcyclobutane-1-carboxylate
SMILESCCOC(=O)C1(Sc2ccc(C(F)(F)F)cc2)CCC1
InChIInChI=1S/C14H15F3O2S/c1-2-19-12(18)13(8-3-9-13)20-11-6-4-10(5-7-11)14(15,16)17/h4-7H,2-3,8-9H2,1H3
InChIKeyLTFXGNPGSSJGCL-UHFFFAOYSA-N
MW304.33 g/mol
LogP4.28
Rot. Bonds4

About ethyl 1-[4-(trifluoromethyl)phenyl]sulfanylcyclobutane-1-carboxylate

ethyl 1-[4-(trifluoromethyl)phenyl]sulfanylcyclobutane-1-carboxylate (PubChem CID 58198736) has the molecular formula C14H15F3O2S and a molecular weight of 304.33 g/mol. Its IUPAC name is ethyl 1-[4-(trifluoromethyl)phenyl]sulfanylcyclobutane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-(trifluoromethyl)phenyl]sulfanylcyclobutane-1-carboxylate
PubChem CID58198736
Molecular FormulaC14H15F3O2S
Molecular Weight304.33 g/mol
Exact Mass304.07
IUPAC Nameethyl 1-[4-(trifluoromethyl)phenyl]sulfanylcyclobutane-1-carboxylate
SMILESCCOC(=O)C1(Sc2ccc(C(F)(F)F)cc2)CCC1
InChIInChI=1S/C14H15F3O2S/c1-2-19-12(18)13(8-3-9-13)20-11-6-4-10(5-7-11)14(15,16)17/h4-7H,2-3,8-9H2,1H3
InChIKeyLTFXGNPGSSJGCL-UHFFFAOYSA-N
XLogP4.28
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 ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-(trifluoromethyl)phenyl]sulfanylcyclobutane-1-carboxylate?
The IUPAC name of ethyl 1-[4-(trifluoromethyl)phenyl]sulfanylcyclobutane-1-carboxylate (CID 58198736) is ethyl 1-[4-(trifluoromethyl)phenyl]sulfanylcyclobutane-1-carboxylate.
What is the SMILES notation for ethyl 1-[4-(trifluoromethyl)phenyl]sulfanylcyclobutane-1-carboxylate?
The canonical SMILES for ethyl 1-[4-(trifluoromethyl)phenyl]sulfanylcyclobutane-1-carboxylate is CCOC(=O)C1(Sc2ccc(C(F)(F)F)cc2)CCC1.
What is the InChIKey of ethyl 1-[4-(trifluoromethyl)phenyl]sulfanylcyclobutane-1-carboxylate?
The InChIKey is LTFXGNPGSSJGCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3O2S/c1-2-19-12(18)13(8-3-9-13)20-11-6-4-10(5-7-11)14(15,16)17/h4-7H,2-3,8-9H2,1H3.
What are the key properties of ethyl 1-[4-(trifluoromethyl)phenyl]sulfanylcyclobutane-1-carboxylate?
ethyl 1-[4-(trifluoromethyl)phenyl]sulfanylcyclobutane-1-carboxylate has a molecular weight of 304.33 g/mol, XLogP of 4.28, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-(trifluoromethyl)phenyl]sulfanylcyclobutane-1-carboxylate is sourced from PubChem (CID 58198736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).