S-ethyl 4-cyclohexyl-4-oxo-2-(trifluoromethyl)butanethioate

C13H19F3O2S — CID 156745278

IUPACS-ethyl 4-cyclohexyl-4-oxo-2-(trifluoromethyl)butanethioate
SMILESCCSC(=O)C(CC(=O)C1CCCCC1)C(F)(F)F
InChIInChI=1S/C13H19F3O2S/c1-2-19-12(18)10(13(14,15)16)8-11(17)9-6-4-3-5-7-9/h9-10H,2-8H2,1H3
InChIKeyMEEHNEDSBIKDNI-UHFFFAOYSA-N
MW296.35 g/mol
LogP3.98
Rot. Bonds5

About S-ethyl 4-cyclohexyl-4-oxo-2-(trifluoromethyl)butanethioate

S-ethyl 4-cyclohexyl-4-oxo-2-(trifluoromethyl)butanethioate (PubChem CID 156745278) has the molecular formula C13H19F3O2S and a molecular weight of 296.35 g/mol. Its IUPAC name is S-ethyl 4-cyclohexyl-4-oxo-2-(trifluoromethyl)butanethioate.

Molecular Properties

Compound NameS-ethyl 4-cyclohexyl-4-oxo-2-(trifluoromethyl)butanethioate
PubChem CID156745278
Molecular FormulaC13H19F3O2S
Molecular Weight296.35 g/mol
Exact Mass296.11
IUPAC NameS-ethyl 4-cyclohexyl-4-oxo-2-(trifluoromethyl)butanethioate
SMILESCCSC(=O)C(CC(=O)C1CCCCC1)C(F)(F)F
InChIInChI=1S/C13H19F3O2S/c1-2-19-12(18)10(13(14,15)16)8-11(17)9-6-4-3-5-7-9/h9-10H,2-8H2,1H3
InChIKeyMEEHNEDSBIKDNI-UHFFFAOYSA-N
XLogP3.98
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-ethyl 4-cyclohexyl-4-oxo-2-(trifluoromethyl)butanethioate?
The IUPAC name of S-ethyl 4-cyclohexyl-4-oxo-2-(trifluoromethyl)butanethioate (CID 156745278) is S-ethyl 4-cyclohexyl-4-oxo-2-(trifluoromethyl)butanethioate.
What is the SMILES notation for S-ethyl 4-cyclohexyl-4-oxo-2-(trifluoromethyl)butanethioate?
The canonical SMILES for S-ethyl 4-cyclohexyl-4-oxo-2-(trifluoromethyl)butanethioate is CCSC(=O)C(CC(=O)C1CCCCC1)C(F)(F)F.
What is the InChIKey of S-ethyl 4-cyclohexyl-4-oxo-2-(trifluoromethyl)butanethioate?
The InChIKey is MEEHNEDSBIKDNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3O2S/c1-2-19-12(18)10(13(14,15)16)8-11(17)9-6-4-3-5-7-9/h9-10H,2-8H2,1H3.
What are the key properties of S-ethyl 4-cyclohexyl-4-oxo-2-(trifluoromethyl)butanethioate?
S-ethyl 4-cyclohexyl-4-oxo-2-(trifluoromethyl)butanethioate has a molecular weight of 296.35 g/mol, XLogP of 3.98, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl 4-cyclohexyl-4-oxo-2-(trifluoromethyl)butanethioate is sourced from PubChem (CID 156745278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).