2-methylpropyl 2-(3,3-difluoropropylsulfanyl)hexanoate

C13H24F2O2S — CID 87340095

IUPAC2-methylpropyl 2-(3,3-difluoropropylsulfanyl)hexanoate
SMILESCCCCC(SCCC(F)F)C(=O)OCC(C)C
InChIInChI=1S/C13H24F2O2S/c1-4-5-6-11(18-8-7-12(14)15)13(16)17-9-10(2)3/h10-12H,4-9H2,1-3H3
InChIKeyLUXJLIGNEPZQPU-UHFFFAOYSA-N
MW282.40 g/mol
LogP4.13
Rot. Bonds10

About 2-methylpropyl 2-(3,3-difluoropropylsulfanyl)hexanoate

2-methylpropyl 2-(3,3-difluoropropylsulfanyl)hexanoate (PubChem CID 87340095) has the molecular formula C13H24F2O2S and a molecular weight of 282.40 g/mol. Its IUPAC name is 2-methylpropyl 2-(3,3-difluoropropylsulfanyl)hexanoate.

Molecular Properties

Compound Name2-methylpropyl 2-(3,3-difluoropropylsulfanyl)hexanoate
PubChem CID87340095
Molecular FormulaC13H24F2O2S
Molecular Weight282.40 g/mol
Exact Mass282.15
IUPAC Name2-methylpropyl 2-(3,3-difluoropropylsulfanyl)hexanoate
SMILESCCCCC(SCCC(F)F)C(=O)OCC(C)C
InChIInChI=1S/C13H24F2O2S/c1-4-5-6-11(18-8-7-12(14)15)13(16)17-9-10(2)3/h10-12H,4-9H2,1-3H3
InChIKeyLUXJLIGNEPZQPU-UHFFFAOYSA-N
XLogP4.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
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

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-(3,3-difluoropropylsulfanyl)hexanoate?
The IUPAC name of 2-methylpropyl 2-(3,3-difluoropropylsulfanyl)hexanoate (CID 87340095) is 2-methylpropyl 2-(3,3-difluoropropylsulfanyl)hexanoate.
What is the SMILES notation for 2-methylpropyl 2-(3,3-difluoropropylsulfanyl)hexanoate?
The canonical SMILES for 2-methylpropyl 2-(3,3-difluoropropylsulfanyl)hexanoate is CCCCC(SCCC(F)F)C(=O)OCC(C)C.
What is the InChIKey of 2-methylpropyl 2-(3,3-difluoropropylsulfanyl)hexanoate?
The InChIKey is LUXJLIGNEPZQPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24F2O2S/c1-4-5-6-11(18-8-7-12(14)15)13(16)17-9-10(2)3/h10-12H,4-9H2,1-3H3.
What are the key properties of 2-methylpropyl 2-(3,3-difluoropropylsulfanyl)hexanoate?
2-methylpropyl 2-(3,3-difluoropropylsulfanyl)hexanoate has a molecular weight of 282.40 g/mol, XLogP of 4.13, 10 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-difluoropropylsulfanyl)hexanoate is sourced from PubChem (CID 87340095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).