ethyl 3-butylsulfanyl-4,4,4-trifluorobutanoate

C10H17F3O2S — CID 14062055

IUPACethyl 3-butylsulfanyl-4,4,4-trifluorobutanoate
SMILESCCCCSC(CC(=O)OCC)C(F)(F)F
InChIInChI=1S/C10H17F3O2S/c1-3-5-6-16-8(10(11,12)13)7-9(14)15-4-2/h8H,3-7H2,1-2H3
InChIKeyRRFFYRHKXYEJLL-UHFFFAOYSA-N
MW258.30 g/mol
LogP3.40
Rot. Bonds7

About ethyl 3-butylsulfanyl-4,4,4-trifluorobutanoate

ethyl 3-butylsulfanyl-4,4,4-trifluorobutanoate (PubChem CID 14062055) has the molecular formula C10H17F3O2S and a molecular weight of 258.30 g/mol. Its IUPAC name is ethyl 3-butylsulfanyl-4,4,4-trifluorobutanoate.

Molecular Properties

Compound Nameethyl 3-butylsulfanyl-4,4,4-trifluorobutanoate
PubChem CID14062055
Molecular FormulaC10H17F3O2S
Molecular Weight258.30 g/mol
Exact Mass258.09
IUPAC Nameethyl 3-butylsulfanyl-4,4,4-trifluorobutanoate
SMILESCCCCSC(CC(=O)OCC)C(F)(F)F
InChIInChI=1S/C10H17F3O2S/c1-3-5-6-16-8(10(11,12)13)7-9(14)15-4-2/h8H,3-7H2,1-2H3
InChIKeyRRFFYRHKXYEJLL-UHFFFAOYSA-N
XLogP3.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 53.40
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-butylsulfanyl-4,4,4-trifluorobutanoate?
The IUPAC name of ethyl 3-butylsulfanyl-4,4,4-trifluorobutanoate (CID 14062055) is ethyl 3-butylsulfanyl-4,4,4-trifluorobutanoate.
What is the SMILES notation for ethyl 3-butylsulfanyl-4,4,4-trifluorobutanoate?
The canonical SMILES for ethyl 3-butylsulfanyl-4,4,4-trifluorobutanoate is CCCCSC(CC(=O)OCC)C(F)(F)F.
What is the InChIKey of ethyl 3-butylsulfanyl-4,4,4-trifluorobutanoate?
The InChIKey is RRFFYRHKXYEJLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3O2S/c1-3-5-6-16-8(10(11,12)13)7-9(14)15-4-2/h8H,3-7H2,1-2H3.
What are the key properties of ethyl 3-butylsulfanyl-4,4,4-trifluorobutanoate?
ethyl 3-butylsulfanyl-4,4,4-trifluorobutanoate has a molecular weight of 258.30 g/mol, XLogP of 3.40, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-butylsulfanyl-4,4,4-trifluorobutanoate is sourced from PubChem (CID 14062055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).