ethyl 3-methyl-2-(4,4,4-trifluorobutylsulfanyl)butanoate

C11H19F3O2S — CID 87341120

IUPACethyl 3-methyl-2-(4,4,4-trifluorobutylsulfanyl)butanoate
SMILESCCOC(=O)C(SCCCC(F)(F)F)C(C)C
InChIInChI=1S/C11H19F3O2S/c1-4-16-10(15)9(8(2)3)17-7-5-6-11(12,13)14/h8-9H,4-7H2,1-3H3
InChIKeyDXAHZAXPKSDGSK-UHFFFAOYSA-N
MW272.33 g/mol
LogP3.65
Rot. Bonds7

About ethyl 3-methyl-2-(4,4,4-trifluorobutylsulfanyl)butanoate

ethyl 3-methyl-2-(4,4,4-trifluorobutylsulfanyl)butanoate (PubChem CID 87341120) has the molecular formula C11H19F3O2S and a molecular weight of 272.33 g/mol. Its IUPAC name is ethyl 3-methyl-2-(4,4,4-trifluorobutylsulfanyl)butanoate.

Molecular Properties

Compound Nameethyl 3-methyl-2-(4,4,4-trifluorobutylsulfanyl)butanoate
PubChem CID87341120
Molecular FormulaC11H19F3O2S
Molecular Weight272.33 g/mol
Exact Mass272.11
IUPAC Nameethyl 3-methyl-2-(4,4,4-trifluorobutylsulfanyl)butanoate
SMILESCCOC(=O)C(SCCCC(F)(F)F)C(C)C
InChIInChI=1S/C11H19F3O2S/c1-4-16-10(15)9(8(2)3)17-7-5-6-11(12,13)14/h8-9H,4-7H2,1-3H3
InChIKeyDXAHZAXPKSDGSK-UHFFFAOYSA-N
XLogP3.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-2-(4,4,4-trifluorobutylsulfanyl)butanoate?
The IUPAC name of ethyl 3-methyl-2-(4,4,4-trifluorobutylsulfanyl)butanoate (CID 87341120) is ethyl 3-methyl-2-(4,4,4-trifluorobutylsulfanyl)butanoate.
What is the SMILES notation for ethyl 3-methyl-2-(4,4,4-trifluorobutylsulfanyl)butanoate?
The canonical SMILES for ethyl 3-methyl-2-(4,4,4-trifluorobutylsulfanyl)butanoate is CCOC(=O)C(SCCCC(F)(F)F)C(C)C.
What is the InChIKey of ethyl 3-methyl-2-(4,4,4-trifluorobutylsulfanyl)butanoate?
The InChIKey is DXAHZAXPKSDGSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3O2S/c1-4-16-10(15)9(8(2)3)17-7-5-6-11(12,13)14/h8-9H,4-7H2,1-3H3.
What are the key properties of ethyl 3-methyl-2-(4,4,4-trifluorobutylsulfanyl)butanoate?
ethyl 3-methyl-2-(4,4,4-trifluorobutylsulfanyl)butanoate has a molecular weight of 272.33 g/mol, XLogP of 3.65, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-2-(4,4,4-trifluorobutylsulfanyl)butanoate is sourced from PubChem (CID 87341120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).