ethyl 3-methyl-2-(5,5,5-trifluoropentylsulfanyl)butanoate

C12H21F3O2S — CID 87340657

IUPACethyl 3-methyl-2-(5,5,5-trifluoropentylsulfanyl)butanoate
SMILESCCOC(=O)C(SCCCCC(F)(F)F)C(C)C
InChIInChI=1S/C12H21F3O2S/c1-4-17-11(16)10(9(2)3)18-8-6-5-7-12(13,14)15/h9-10H,4-8H2,1-3H3
InChIKeyYHZOGFCGUSURPC-UHFFFAOYSA-N
MW286.36 g/mol
LogP4.04
Rot. Bonds8

About ethyl 3-methyl-2-(5,5,5-trifluoropentylsulfanyl)butanoate

ethyl 3-methyl-2-(5,5,5-trifluoropentylsulfanyl)butanoate (PubChem CID 87340657) has the molecular formula C12H21F3O2S and a molecular weight of 286.36 g/mol. Its IUPAC name is ethyl 3-methyl-2-(5,5,5-trifluoropentylsulfanyl)butanoate.

Molecular Properties

Compound Nameethyl 3-methyl-2-(5,5,5-trifluoropentylsulfanyl)butanoate
PubChem CID87340657
Molecular FormulaC12H21F3O2S
Molecular Weight286.36 g/mol
Exact Mass286.12
IUPAC Nameethyl 3-methyl-2-(5,5,5-trifluoropentylsulfanyl)butanoate
SMILESCCOC(=O)C(SCCCCC(F)(F)F)C(C)C
InChIInChI=1S/C12H21F3O2S/c1-4-17-11(16)10(9(2)3)18-8-6-5-7-12(13,14)15/h9-10H,4-8H2,1-3H3
InChIKeyYHZOGFCGUSURPC-UHFFFAOYSA-N
XLogP4.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.36
LogP ≤ 54.04
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-(5,5,5-trifluoropentylsulfanyl)butanoate?
The IUPAC name of ethyl 3-methyl-2-(5,5,5-trifluoropentylsulfanyl)butanoate (CID 87340657) is ethyl 3-methyl-2-(5,5,5-trifluoropentylsulfanyl)butanoate.
What is the SMILES notation for ethyl 3-methyl-2-(5,5,5-trifluoropentylsulfanyl)butanoate?
The canonical SMILES for ethyl 3-methyl-2-(5,5,5-trifluoropentylsulfanyl)butanoate is CCOC(=O)C(SCCCCC(F)(F)F)C(C)C.
What is the InChIKey of ethyl 3-methyl-2-(5,5,5-trifluoropentylsulfanyl)butanoate?
The InChIKey is YHZOGFCGUSURPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3O2S/c1-4-17-11(16)10(9(2)3)18-8-6-5-7-12(13,14)15/h9-10H,4-8H2,1-3H3.
What are the key properties of ethyl 3-methyl-2-(5,5,5-trifluoropentylsulfanyl)butanoate?
ethyl 3-methyl-2-(5,5,5-trifluoropentylsulfanyl)butanoate has a molecular weight of 286.36 g/mol, XLogP of 4.04, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-2-(5,5,5-trifluoropentylsulfanyl)butanoate is sourced from PubChem (CID 87340657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).