methyl 4-methyl-2-(4,4,4-trifluorobutylsulfanyl)pentanoate

C11H19F3O2S — CID 87340383

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

About methyl 4-methyl-2-(4,4,4-trifluorobutylsulfanyl)pentanoate

methyl 4-methyl-2-(4,4,4-trifluorobutylsulfanyl)pentanoate (PubChem CID 87340383) has the molecular formula C11H19F3O2S and a molecular weight of 272.33 g/mol. Its IUPAC name is methyl 4-methyl-2-(4,4,4-trifluorobutylsulfanyl)pentanoate.

Molecular Properties

Compound Namemethyl 4-methyl-2-(4,4,4-trifluorobutylsulfanyl)pentanoate
PubChem CID87340383
Molecular FormulaC11H19F3O2S
Molecular Weight272.33 g/mol
Exact Mass272.11
IUPAC Namemethyl 4-methyl-2-(4,4,4-trifluorobutylsulfanyl)pentanoate
SMILESCOC(=O)C(CC(C)C)SCCCC(F)(F)F
InChIInChI=1S/C11H19F3O2S/c1-8(2)7-9(10(15)16-3)17-6-4-5-11(12,13)14/h8-9H,4-7H2,1-3H3
InChIKeyVGABJDAVWAXYQJ-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 4-methyl-2-(4,4,4-trifluorobutylsulfanyl)pentanoate?
The IUPAC name of methyl 4-methyl-2-(4,4,4-trifluorobutylsulfanyl)pentanoate (CID 87340383) is methyl 4-methyl-2-(4,4,4-trifluorobutylsulfanyl)pentanoate.
What is the SMILES notation for methyl 4-methyl-2-(4,4,4-trifluorobutylsulfanyl)pentanoate?
The canonical SMILES for methyl 4-methyl-2-(4,4,4-trifluorobutylsulfanyl)pentanoate is COC(=O)C(CC(C)C)SCCCC(F)(F)F.
What is the InChIKey of methyl 4-methyl-2-(4,4,4-trifluorobutylsulfanyl)pentanoate?
The InChIKey is VGABJDAVWAXYQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3O2S/c1-8(2)7-9(10(15)16-3)17-6-4-5-11(12,13)14/h8-9H,4-7H2,1-3H3.
What are the key properties of methyl 4-methyl-2-(4,4,4-trifluorobutylsulfanyl)pentanoate?
methyl 4-methyl-2-(4,4,4-trifluorobutylsulfanyl)pentanoate 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 4-methyl-2-(4,4,4-trifluorobutylsulfanyl)pentanoate is sourced from PubChem (CID 87340383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).