ethyl 2-(4,4,4-trifluorobutylsulfanyl)heptanoate

C13H23F3O2S — CID 87339960

IUPACethyl 2-(4,4,4-trifluorobutylsulfanyl)heptanoate
SMILESCCCCCC(SCCCC(F)(F)F)C(=O)OCC
InChIInChI=1S/C13H23F3O2S/c1-3-5-6-8-11(12(17)18-4-2)19-10-7-9-13(14,15)16/h11H,3-10H2,1-2H3
InChIKeyREIYDZCBHQNCNY-UHFFFAOYSA-N
MW300.39 g/mol
LogP4.57
Rot. Bonds10

About ethyl 2-(4,4,4-trifluorobutylsulfanyl)heptanoate

ethyl 2-(4,4,4-trifluorobutylsulfanyl)heptanoate (PubChem CID 87339960) has the molecular formula C13H23F3O2S and a molecular weight of 300.39 g/mol. Its IUPAC name is ethyl 2-(4,4,4-trifluorobutylsulfanyl)heptanoate.

Molecular Properties

Compound Nameethyl 2-(4,4,4-trifluorobutylsulfanyl)heptanoate
PubChem CID87339960
Molecular FormulaC13H23F3O2S
Molecular Weight300.39 g/mol
Exact Mass300.14
IUPAC Nameethyl 2-(4,4,4-trifluorobutylsulfanyl)heptanoate
SMILESCCCCCC(SCCCC(F)(F)F)C(=O)OCC
InChIInChI=1S/C13H23F3O2S/c1-3-5-6-8-11(12(17)18-4-2)19-10-7-9-13(14,15)16/h11H,3-10H2,1-2H3
InChIKeyREIYDZCBHQNCNY-UHFFFAOYSA-N
XLogP4.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.39
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze ethyl 2-(4,4,4-trifluorobutylsulfanyl)heptanoate 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-(4,4,4-trifluorobutylsulfanyl)heptanoate?
The IUPAC name of ethyl 2-(4,4,4-trifluorobutylsulfanyl)heptanoate (CID 87339960) is ethyl 2-(4,4,4-trifluorobutylsulfanyl)heptanoate.
What is the SMILES notation for ethyl 2-(4,4,4-trifluorobutylsulfanyl)heptanoate?
The canonical SMILES for ethyl 2-(4,4,4-trifluorobutylsulfanyl)heptanoate is CCCCCC(SCCCC(F)(F)F)C(=O)OCC.
What is the InChIKey of ethyl 2-(4,4,4-trifluorobutylsulfanyl)heptanoate?
The InChIKey is REIYDZCBHQNCNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F3O2S/c1-3-5-6-8-11(12(17)18-4-2)19-10-7-9-13(14,15)16/h11H,3-10H2,1-2H3.
What are the key properties of ethyl 2-(4,4,4-trifluorobutylsulfanyl)heptanoate?
ethyl 2-(4,4,4-trifluorobutylsulfanyl)heptanoate has a molecular weight of 300.39 g/mol, XLogP of 4.57, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4,4,4-trifluorobutylsulfanyl)heptanoate is sourced from PubChem (CID 87339960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).