propan-2-yl 2-(5,5-difluoropentylsulfanyl)-3-methylbutanoate

C13H24F2O2S — CID 87342301

IUPACpropan-2-yl 2-(5,5-difluoropentylsulfanyl)-3-methylbutanoate
SMILESCC(C)OC(=O)C(SCCCCC(F)F)C(C)C
InChIInChI=1S/C13H24F2O2S/c1-9(2)12(13(16)17-10(3)4)18-8-6-5-7-11(14)15/h9-12H,5-8H2,1-4H3
InChIKeyMYQYWRYAYPHELE-UHFFFAOYSA-N
MW282.40 g/mol
LogP4.13
Rot. Bonds9

About propan-2-yl 2-(5,5-difluoropentylsulfanyl)-3-methylbutanoate

propan-2-yl 2-(5,5-difluoropentylsulfanyl)-3-methylbutanoate (PubChem CID 87342301) has the molecular formula C13H24F2O2S and a molecular weight of 282.40 g/mol. Its IUPAC name is propan-2-yl 2-(5,5-difluoropentylsulfanyl)-3-methylbutanoate.

Molecular Properties

Compound Namepropan-2-yl 2-(5,5-difluoropentylsulfanyl)-3-methylbutanoate
PubChem CID87342301
Molecular FormulaC13H24F2O2S
Molecular Weight282.40 g/mol
Exact Mass282.15
IUPAC Namepropan-2-yl 2-(5,5-difluoropentylsulfanyl)-3-methylbutanoate
SMILESCC(C)OC(=O)C(SCCCCC(F)F)C(C)C
InChIInChI=1S/C13H24F2O2S/c1-9(2)12(13(16)17-10(3)4)18-8-6-5-7-11(14)15/h9-12H,5-8H2,1-4H3
InChIKeyMYQYWRYAYPHELE-UHFFFAOYSA-N
XLogP4.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.40
LogP ≤ 54.13
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 propan-2-yl 2-(5,5-difluoropentylsulfanyl)-3-methylbutanoate?
The IUPAC name of propan-2-yl 2-(5,5-difluoropentylsulfanyl)-3-methylbutanoate (CID 87342301) is propan-2-yl 2-(5,5-difluoropentylsulfanyl)-3-methylbutanoate.
What is the SMILES notation for propan-2-yl 2-(5,5-difluoropentylsulfanyl)-3-methylbutanoate?
The canonical SMILES for propan-2-yl 2-(5,5-difluoropentylsulfanyl)-3-methylbutanoate is CC(C)OC(=O)C(SCCCCC(F)F)C(C)C.
What is the InChIKey of propan-2-yl 2-(5,5-difluoropentylsulfanyl)-3-methylbutanoate?
The InChIKey is MYQYWRYAYPHELE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24F2O2S/c1-9(2)12(13(16)17-10(3)4)18-8-6-5-7-11(14)15/h9-12H,5-8H2,1-4H3.
What are the key properties of propan-2-yl 2-(5,5-difluoropentylsulfanyl)-3-methylbutanoate?
propan-2-yl 2-(5,5-difluoropentylsulfanyl)-3-methylbutanoate has a molecular weight of 282.40 g/mol, XLogP of 4.13, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-(5,5-difluoropentylsulfanyl)-3-methylbutanoate is sourced from PubChem (CID 87342301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).