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

C11H19F3O2S — CID 87341769

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

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

methyl 3-methyl-2-(5,5,5-trifluoropentylsulfanyl)butanoate (PubChem CID 87341769) has the molecular formula C11H19F3O2S and a molecular weight of 272.33 g/mol. Its IUPAC name is methyl 3-methyl-2-(5,5,5-trifluoropentylsulfanyl)butanoate.

Molecular Properties

Compound Namemethyl 3-methyl-2-(5,5,5-trifluoropentylsulfanyl)butanoate
PubChem CID87341769
Molecular FormulaC11H19F3O2S
Molecular Weight272.33 g/mol
Exact Mass272.11
IUPAC Namemethyl 3-methyl-2-(5,5,5-trifluoropentylsulfanyl)butanoate
SMILESCOC(=O)C(SCCCCC(F)(F)F)C(C)C
InChIInChI=1S/C11H19F3O2S/c1-8(2)9(10(15)16-3)17-7-5-4-6-11(12,13)14/h8-9H,4-7H2,1-3H3
InChIKeyZYUFCKWBMWACPQ-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 methyl 3-methyl-2-(5,5,5-trifluoropentylsulfanyl)butanoate?
The IUPAC name of methyl 3-methyl-2-(5,5,5-trifluoropentylsulfanyl)butanoate (CID 87341769) is methyl 3-methyl-2-(5,5,5-trifluoropentylsulfanyl)butanoate.
What is the SMILES notation for methyl 3-methyl-2-(5,5,5-trifluoropentylsulfanyl)butanoate?
The canonical SMILES for methyl 3-methyl-2-(5,5,5-trifluoropentylsulfanyl)butanoate is COC(=O)C(SCCCCC(F)(F)F)C(C)C.
What is the InChIKey of methyl 3-methyl-2-(5,5,5-trifluoropentylsulfanyl)butanoate?
The InChIKey is ZYUFCKWBMWACPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3O2S/c1-8(2)9(10(15)16-3)17-7-5-4-6-11(12,13)14/h8-9H,4-7H2,1-3H3.
What are the key properties of methyl 3-methyl-2-(5,5,5-trifluoropentylsulfanyl)butanoate?
methyl 3-methyl-2-(5,5,5-trifluoropentylsulfanyl)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 methyl 3-methyl-2-(5,5,5-trifluoropentylsulfanyl)butanoate is sourced from PubChem (CID 87341769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).