2-methylpropyl 2-(3,3,3-trifluoropropylsulfinyl)acetate

C9H15F3O3S — CID 141284945

IUPAC2-methylpropyl 2-(3,3,3-trifluoropropylsulfinyl)acetate
SMILESCC(C)COC(=O)CS(=O)CCC(F)(F)F
InChIInChI=1S/C9H15F3O3S/c1-7(2)5-15-8(13)6-16(14)4-3-9(10,11)12/h7H,3-6H2,1-2H3
InChIKeyKMCOXJXEZHJAJN-UHFFFAOYSA-N
MW260.28 g/mol
LogP1.89
Rot. Bonds6

About 2-methylpropyl 2-(3,3,3-trifluoropropylsulfinyl)acetate

2-methylpropyl 2-(3,3,3-trifluoropropylsulfinyl)acetate (PubChem CID 141284945) has the molecular formula C9H15F3O3S and a molecular weight of 260.28 g/mol. Its IUPAC name is 2-methylpropyl 2-(3,3,3-trifluoropropylsulfinyl)acetate.

Molecular Properties

Compound Name2-methylpropyl 2-(3,3,3-trifluoropropylsulfinyl)acetate
PubChem CID141284945
Molecular FormulaC9H15F3O3S
Molecular Weight260.28 g/mol
Exact Mass260.07
IUPAC Name2-methylpropyl 2-(3,3,3-trifluoropropylsulfinyl)acetate
SMILESCC(C)COC(=O)CS(=O)CCC(F)(F)F
InChIInChI=1S/C9H15F3O3S/c1-7(2)5-15-8(13)6-16(14)4-3-9(10,11)12/h7H,3-6H2,1-2H3
InChIKeyKMCOXJXEZHJAJN-UHFFFAOYSA-N
XLogP1.89
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.28
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-(3,3,3-trifluoropropylsulfinyl)acetate?
The IUPAC name of 2-methylpropyl 2-(3,3,3-trifluoropropylsulfinyl)acetate (CID 141284945) is 2-methylpropyl 2-(3,3,3-trifluoropropylsulfinyl)acetate.
What is the SMILES notation for 2-methylpropyl 2-(3,3,3-trifluoropropylsulfinyl)acetate?
The canonical SMILES for 2-methylpropyl 2-(3,3,3-trifluoropropylsulfinyl)acetate is CC(C)COC(=O)CS(=O)CCC(F)(F)F.
What is the InChIKey of 2-methylpropyl 2-(3,3,3-trifluoropropylsulfinyl)acetate?
The InChIKey is KMCOXJXEZHJAJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3O3S/c1-7(2)5-15-8(13)6-16(14)4-3-9(10,11)12/h7H,3-6H2,1-2H3.
What are the key properties of 2-methylpropyl 2-(3,3,3-trifluoropropylsulfinyl)acetate?
2-methylpropyl 2-(3,3,3-trifluoropropylsulfinyl)acetate has a molecular weight of 260.28 g/mol, XLogP of 1.89, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-(3,3,3-trifluoropropylsulfinyl)acetate is sourced from PubChem (CID 141284945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).