ethyl 4-[3-(trifluoromethyl)phenyl]sulfanylcyclohexane-1-carboxylate

C16H19F3O2S — CID 67054663

IUPACethyl 4-[3-(trifluoromethyl)phenyl]sulfanylcyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(Sc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C16H19F3O2S/c1-2-21-15(20)11-6-8-13(9-7-11)22-14-5-3-4-12(10-14)16(17,18)19/h3-5,10-11,13H,2,6-9H2,1H3
InChIKeyQKPBVIJPNGOAOM-UHFFFAOYSA-N
MW332.39 g/mol
LogP4.92
Rot. Bonds4

About ethyl 4-[3-(trifluoromethyl)phenyl]sulfanylcyclohexane-1-carboxylate

ethyl 4-[3-(trifluoromethyl)phenyl]sulfanylcyclohexane-1-carboxylate (PubChem CID 67054663) has the molecular formula C16H19F3O2S and a molecular weight of 332.39 g/mol. Its IUPAC name is ethyl 4-[3-(trifluoromethyl)phenyl]sulfanylcyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-(trifluoromethyl)phenyl]sulfanylcyclohexane-1-carboxylate
PubChem CID67054663
Molecular FormulaC16H19F3O2S
Molecular Weight332.39 g/mol
Exact Mass332.11
IUPAC Nameethyl 4-[3-(trifluoromethyl)phenyl]sulfanylcyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(Sc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C16H19F3O2S/c1-2-21-15(20)11-6-8-13(9-7-11)22-14-5-3-4-12(10-14)16(17,18)19/h3-5,10-11,13H,2,6-9H2,1H3
InChIKeyQKPBVIJPNGOAOM-UHFFFAOYSA-N
XLogP4.92
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.39
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(trifluoromethyl)phenyl]sulfanylcyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-[3-(trifluoromethyl)phenyl]sulfanylcyclohexane-1-carboxylate (CID 67054663) is ethyl 4-[3-(trifluoromethyl)phenyl]sulfanylcyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-(trifluoromethyl)phenyl]sulfanylcyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-[3-(trifluoromethyl)phenyl]sulfanylcyclohexane-1-carboxylate is CCOC(=O)C1CCC(Sc2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of ethyl 4-[3-(trifluoromethyl)phenyl]sulfanylcyclohexane-1-carboxylate?
The InChIKey is QKPBVIJPNGOAOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3O2S/c1-2-21-15(20)11-6-8-13(9-7-11)22-14-5-3-4-12(10-14)16(17,18)19/h3-5,10-11,13H,2,6-9H2,1H3.
What are the key properties of ethyl 4-[3-(trifluoromethyl)phenyl]sulfanylcyclohexane-1-carboxylate?
ethyl 4-[3-(trifluoromethyl)phenyl]sulfanylcyclohexane-1-carboxylate has a molecular weight of 332.39 g/mol, XLogP of 4.92, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(trifluoromethyl)phenyl]sulfanylcyclohexane-1-carboxylate is sourced from PubChem (CID 67054663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).