2-methylpropyl 2-acetylsulfanyl-4,4,4-trifluorobutanoate

C10H15F3O3S — CID 11219492

IUPAC2-methylpropyl 2-acetylsulfanyl-4,4,4-trifluorobutanoate
SMILESCC(=O)SC(CC(F)(F)F)C(=O)OCC(C)C
InChIInChI=1S/C10H15F3O3S/c1-6(2)5-16-9(15)8(17-7(3)14)4-10(11,12)13/h6,8H,4-5H2,1-3H3
InChIKeyJGROJAUVOWOMLQ-UHFFFAOYSA-N
MW272.29 g/mol
LogP2.79
Rot. Bonds5

About 2-methylpropyl 2-acetylsulfanyl-4,4,4-trifluorobutanoate

2-methylpropyl 2-acetylsulfanyl-4,4,4-trifluorobutanoate (PubChem CID 11219492) has the molecular formula C10H15F3O3S and a molecular weight of 272.29 g/mol. Its IUPAC name is 2-methylpropyl 2-acetylsulfanyl-4,4,4-trifluorobutanoate.

Molecular Properties

Compound Name2-methylpropyl 2-acetylsulfanyl-4,4,4-trifluorobutanoate
PubChem CID11219492
Molecular FormulaC10H15F3O3S
Molecular Weight272.29 g/mol
Exact Mass272.07
IUPAC Name2-methylpropyl 2-acetylsulfanyl-4,4,4-trifluorobutanoate
SMILESCC(=O)SC(CC(F)(F)F)C(=O)OCC(C)C
InChIInChI=1S/C10H15F3O3S/c1-6(2)5-16-9(15)8(17-7(3)14)4-10(11,12)13/h6,8H,4-5H2,1-3H3
InChIKeyJGROJAUVOWOMLQ-UHFFFAOYSA-N
XLogP2.79
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.29
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-acetylsulfanyl-4,4,4-trifluorobutanoate?
The IUPAC name of 2-methylpropyl 2-acetylsulfanyl-4,4,4-trifluorobutanoate (CID 11219492) is 2-methylpropyl 2-acetylsulfanyl-4,4,4-trifluorobutanoate.
What is the SMILES notation for 2-methylpropyl 2-acetylsulfanyl-4,4,4-trifluorobutanoate?
The canonical SMILES for 2-methylpropyl 2-acetylsulfanyl-4,4,4-trifluorobutanoate is CC(=O)SC(CC(F)(F)F)C(=O)OCC(C)C.
What is the InChIKey of 2-methylpropyl 2-acetylsulfanyl-4,4,4-trifluorobutanoate?
The InChIKey is JGROJAUVOWOMLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3O3S/c1-6(2)5-16-9(15)8(17-7(3)14)4-10(11,12)13/h6,8H,4-5H2,1-3H3.
What are the key properties of 2-methylpropyl 2-acetylsulfanyl-4,4,4-trifluorobutanoate?
2-methylpropyl 2-acetylsulfanyl-4,4,4-trifluorobutanoate has a molecular weight of 272.29 g/mol, XLogP of 2.79, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-acetylsulfanyl-4,4,4-trifluorobutanoate is sourced from PubChem (CID 11219492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).