propan-2-yl 3-methyl-2-(3,3,3-trifluoropropylsulfanyl)butanoate

C11H19F3O2S — CID 87342405

IUPACpropan-2-yl 3-methyl-2-(3,3,3-trifluoropropylsulfanyl)butanoate
SMILESCC(C)OC(=O)C(SCCC(F)(F)F)C(C)C
InChIInChI=1S/C11H19F3O2S/c1-7(2)9(10(15)16-8(3)4)17-6-5-11(12,13)14/h7-9H,5-6H2,1-4H3
InChIKeyRIXQAPNIPPHEOS-UHFFFAOYSA-N
MW272.33 g/mol
LogP3.65
Rot. Bonds6

About propan-2-yl 3-methyl-2-(3,3,3-trifluoropropylsulfanyl)butanoate

propan-2-yl 3-methyl-2-(3,3,3-trifluoropropylsulfanyl)butanoate (PubChem CID 87342405) has the molecular formula C11H19F3O2S and a molecular weight of 272.33 g/mol. Its IUPAC name is propan-2-yl 3-methyl-2-(3,3,3-trifluoropropylsulfanyl)butanoate.

Molecular Properties

Compound Namepropan-2-yl 3-methyl-2-(3,3,3-trifluoropropylsulfanyl)butanoate
PubChem CID87342405
Molecular FormulaC11H19F3O2S
Molecular Weight272.33 g/mol
Exact Mass272.11
IUPAC Namepropan-2-yl 3-methyl-2-(3,3,3-trifluoropropylsulfanyl)butanoate
SMILESCC(C)OC(=O)C(SCCC(F)(F)F)C(C)C
InChIInChI=1S/C11H19F3O2S/c1-7(2)9(10(15)16-8(3)4)17-6-5-11(12,13)14/h7-9H,5-6H2,1-4H3
InChIKeyRIXQAPNIPPHEOS-UHFFFAOYSA-N
XLogP3.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-methyl-2-(3,3,3-trifluoropropylsulfanyl)butanoate?
The IUPAC name of propan-2-yl 3-methyl-2-(3,3,3-trifluoropropylsulfanyl)butanoate (CID 87342405) is propan-2-yl 3-methyl-2-(3,3,3-trifluoropropylsulfanyl)butanoate.
What is the SMILES notation for propan-2-yl 3-methyl-2-(3,3,3-trifluoropropylsulfanyl)butanoate?
The canonical SMILES for propan-2-yl 3-methyl-2-(3,3,3-trifluoropropylsulfanyl)butanoate is CC(C)OC(=O)C(SCCC(F)(F)F)C(C)C.
What is the InChIKey of propan-2-yl 3-methyl-2-(3,3,3-trifluoropropylsulfanyl)butanoate?
The InChIKey is RIXQAPNIPPHEOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3O2S/c1-7(2)9(10(15)16-8(3)4)17-6-5-11(12,13)14/h7-9H,5-6H2,1-4H3.
What are the key properties of propan-2-yl 3-methyl-2-(3,3,3-trifluoropropylsulfanyl)butanoate?
propan-2-yl 3-methyl-2-(3,3,3-trifluoropropylsulfanyl)butanoate has a molecular weight of 272.33 g/mol, XLogP of 3.65, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-methyl-2-(3,3,3-trifluoropropylsulfanyl)butanoate is sourced from PubChem (CID 87342405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).