tert-butyl 2-(3,3-difluoropropylsulfanyl)-4-methylpentanoate

C13H24F2O2S — CID 87340292

IUPACtert-butyl 2-(3,3-difluoropropylsulfanyl)-4-methylpentanoate
SMILESCC(C)CC(SCCC(F)F)C(=O)OC(C)(C)C
InChIInChI=1S/C13H24F2O2S/c1-9(2)8-10(18-7-6-11(14)15)12(16)17-13(3,4)5/h9-11H,6-8H2,1-5H3
InChIKeyAGJDKBGQJCFINV-UHFFFAOYSA-N
MW282.40 g/mol
LogP4.13
Rot. Bonds7

About tert-butyl 2-(3,3-difluoropropylsulfanyl)-4-methylpentanoate

tert-butyl 2-(3,3-difluoropropylsulfanyl)-4-methylpentanoate (PubChem CID 87340292) has the molecular formula C13H24F2O2S and a molecular weight of 282.40 g/mol. Its IUPAC name is tert-butyl 2-(3,3-difluoropropylsulfanyl)-4-methylpentanoate.

Molecular Properties

Compound Nametert-butyl 2-(3,3-difluoropropylsulfanyl)-4-methylpentanoate
PubChem CID87340292
Molecular FormulaC13H24F2O2S
Molecular Weight282.40 g/mol
Exact Mass282.15
IUPAC Nametert-butyl 2-(3,3-difluoropropylsulfanyl)-4-methylpentanoate
SMILESCC(C)CC(SCCC(F)F)C(=O)OC(C)(C)C
InChIInChI=1S/C13H24F2O2S/c1-9(2)8-10(18-7-6-11(14)15)12(16)17-13(3,4)5/h9-11H,6-8H2,1-5H3
InChIKeyAGJDKBGQJCFINV-UHFFFAOYSA-N
XLogP4.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
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 tert-butyl 2-(3,3-difluoropropylsulfanyl)-4-methylpentanoate?
The IUPAC name of tert-butyl 2-(3,3-difluoropropylsulfanyl)-4-methylpentanoate (CID 87340292) is tert-butyl 2-(3,3-difluoropropylsulfanyl)-4-methylpentanoate.
What is the SMILES notation for tert-butyl 2-(3,3-difluoropropylsulfanyl)-4-methylpentanoate?
The canonical SMILES for tert-butyl 2-(3,3-difluoropropylsulfanyl)-4-methylpentanoate is CC(C)CC(SCCC(F)F)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(3,3-difluoropropylsulfanyl)-4-methylpentanoate?
The InChIKey is AGJDKBGQJCFINV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24F2O2S/c1-9(2)8-10(18-7-6-11(14)15)12(16)17-13(3,4)5/h9-11H,6-8H2,1-5H3.
What are the key properties of tert-butyl 2-(3,3-difluoropropylsulfanyl)-4-methylpentanoate?
tert-butyl 2-(3,3-difluoropropylsulfanyl)-4-methylpentanoate has a molecular weight of 282.40 g/mol, XLogP of 4.13, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3,3-difluoropropylsulfanyl)-4-methylpentanoate is sourced from PubChem (CID 87340292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).