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

C14H25F3O2S — CID 87340555

IUPAC2-methylpropyl 4-methyl-2-(4,4,4-trifluorobutylsulfanyl)pentanoate
SMILESCC(C)COC(=O)C(CC(C)C)SCCCC(F)(F)F
InChIInChI=1S/C14H25F3O2S/c1-10(2)8-12(13(18)19-9-11(3)4)20-7-5-6-14(15,16)17/h10-12H,5-9H2,1-4H3
InChIKeyRPKUBKFEUSCTMM-UHFFFAOYSA-N
MW314.41 g/mol
LogP4.68
Rot. Bonds9

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

2-methylpropyl 4-methyl-2-(4,4,4-trifluorobutylsulfanyl)pentanoate (PubChem CID 87340555) has the molecular formula C14H25F3O2S and a molecular weight of 314.41 g/mol. Its IUPAC name is 2-methylpropyl 4-methyl-2-(4,4,4-trifluorobutylsulfanyl)pentanoate.

Molecular Properties

Compound Name2-methylpropyl 4-methyl-2-(4,4,4-trifluorobutylsulfanyl)pentanoate
PubChem CID87340555
Molecular FormulaC14H25F3O2S
Molecular Weight314.41 g/mol
Exact Mass314.15
IUPAC Name2-methylpropyl 4-methyl-2-(4,4,4-trifluorobutylsulfanyl)pentanoate
SMILESCC(C)COC(=O)C(CC(C)C)SCCCC(F)(F)F
InChIInChI=1S/C14H25F3O2S/c1-10(2)8-12(13(18)19-9-11(3)4)20-7-5-6-14(15,16)17/h10-12H,5-9H2,1-4H3
InChIKeyRPKUBKFEUSCTMM-UHFFFAOYSA-N
XLogP4.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 54.68
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 2-methylpropyl 4-methyl-2-(4,4,4-trifluorobutylsulfanyl)pentanoate?
The IUPAC name of 2-methylpropyl 4-methyl-2-(4,4,4-trifluorobutylsulfanyl)pentanoate (CID 87340555) is 2-methylpropyl 4-methyl-2-(4,4,4-trifluorobutylsulfanyl)pentanoate.
What is the SMILES notation for 2-methylpropyl 4-methyl-2-(4,4,4-trifluorobutylsulfanyl)pentanoate?
The canonical SMILES for 2-methylpropyl 4-methyl-2-(4,4,4-trifluorobutylsulfanyl)pentanoate is CC(C)COC(=O)C(CC(C)C)SCCCC(F)(F)F.
What is the InChIKey of 2-methylpropyl 4-methyl-2-(4,4,4-trifluorobutylsulfanyl)pentanoate?
The InChIKey is RPKUBKFEUSCTMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25F3O2S/c1-10(2)8-12(13(18)19-9-11(3)4)20-7-5-6-14(15,16)17/h10-12H,5-9H2,1-4H3.
What are the key properties of 2-methylpropyl 4-methyl-2-(4,4,4-trifluorobutylsulfanyl)pentanoate?
2-methylpropyl 4-methyl-2-(4,4,4-trifluorobutylsulfanyl)pentanoate has a molecular weight of 314.41 g/mol, XLogP of 4.68, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-methyl-2-(4,4,4-trifluorobutylsulfanyl)pentanoate is sourced from PubChem (CID 87340555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).