ethyl 3-[2-methyl-4-[3-(trifluoromethyl)phenyl]sulfanylcyclohexa-2,4-dien-1-yl]propanoate

C19H21F3O2S — CID 142935396

IUPACethyl 3-[2-methyl-4-[3-(trifluoromethyl)phenyl]sulfanylcyclohexa-2,4-dien-1-yl]propanoate
SMILESCCOC(=O)CCC1CC=C(Sc2cccc(C(F)(F)F)c2)C=C1C
InChIInChI=1S/C19H21F3O2S/c1-3-24-18(23)10-8-14-7-9-17(11-13(14)2)25-16-6-4-5-15(12-16)19(20,21)22/h4-6,9,11-12,14H,3,7-8,10H2,1-2H3
InChIKeyOLWZOGNKJJWULV-UHFFFAOYSA-N
MW370.44 g/mol
LogP5.99
Rot. Bonds6

About ethyl 3-[2-methyl-4-[3-(trifluoromethyl)phenyl]sulfanylcyclohexa-2,4-dien-1-yl]propanoate

ethyl 3-[2-methyl-4-[3-(trifluoromethyl)phenyl]sulfanylcyclohexa-2,4-dien-1-yl]propanoate (PubChem CID 142935396) has the molecular formula C19H21F3O2S and a molecular weight of 370.44 g/mol. Its IUPAC name is ethyl 3-[2-methyl-4-[3-(trifluoromethyl)phenyl]sulfanylcyclohexa-2,4-dien-1-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[2-methyl-4-[3-(trifluoromethyl)phenyl]sulfanylcyclohexa-2,4-dien-1-yl]propanoate
PubChem CID142935396
Molecular FormulaC19H21F3O2S
Molecular Weight370.44 g/mol
Exact Mass370.12
IUPAC Nameethyl 3-[2-methyl-4-[3-(trifluoromethyl)phenyl]sulfanylcyclohexa-2,4-dien-1-yl]propanoate
SMILESCCOC(=O)CCC1CC=C(Sc2cccc(C(F)(F)F)c2)C=C1C
InChIInChI=1S/C19H21F3O2S/c1-3-24-18(23)10-8-14-7-9-17(11-13(14)2)25-16-6-4-5-15(12-16)19(20,21)22/h4-6,9,11-12,14H,3,7-8,10H2,1-2H3
InChIKeyOLWZOGNKJJWULV-UHFFFAOYSA-N
XLogP5.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.44
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-methyl-4-[3-(trifluoromethyl)phenyl]sulfanylcyclohexa-2,4-dien-1-yl]propanoate?
The IUPAC name of ethyl 3-[2-methyl-4-[3-(trifluoromethyl)phenyl]sulfanylcyclohexa-2,4-dien-1-yl]propanoate (CID 142935396) is ethyl 3-[2-methyl-4-[3-(trifluoromethyl)phenyl]sulfanylcyclohexa-2,4-dien-1-yl]propanoate.
What is the SMILES notation for ethyl 3-[2-methyl-4-[3-(trifluoromethyl)phenyl]sulfanylcyclohexa-2,4-dien-1-yl]propanoate?
The canonical SMILES for ethyl 3-[2-methyl-4-[3-(trifluoromethyl)phenyl]sulfanylcyclohexa-2,4-dien-1-yl]propanoate is CCOC(=O)CCC1CC=C(Sc2cccc(C(F)(F)F)c2)C=C1C.
What is the InChIKey of ethyl 3-[2-methyl-4-[3-(trifluoromethyl)phenyl]sulfanylcyclohexa-2,4-dien-1-yl]propanoate?
The InChIKey is OLWZOGNKJJWULV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3O2S/c1-3-24-18(23)10-8-14-7-9-17(11-13(14)2)25-16-6-4-5-15(12-16)19(20,21)22/h4-6,9,11-12,14H,3,7-8,10H2,1-2H3.
What are the key properties of ethyl 3-[2-methyl-4-[3-(trifluoromethyl)phenyl]sulfanylcyclohexa-2,4-dien-1-yl]propanoate?
ethyl 3-[2-methyl-4-[3-(trifluoromethyl)phenyl]sulfanylcyclohexa-2,4-dien-1-yl]propanoate has a molecular weight of 370.44 g/mol, XLogP of 5.99, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-methyl-4-[3-(trifluoromethyl)phenyl]sulfanylcyclohexa-2,4-dien-1-yl]propanoate is sourced from PubChem (CID 142935396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).