tert-butyl 4-methyl-2-(3,3,3-trifluoropropylsulfanyl)pentanoate

C13H23F3O2S — CID 87340218

IUPACtert-butyl 4-methyl-2-(3,3,3-trifluoropropylsulfanyl)pentanoate
SMILESCC(C)CC(SCCC(F)(F)F)C(=O)OC(C)(C)C
InChIInChI=1S/C13H23F3O2S/c1-9(2)8-10(11(17)18-12(3,4)5)19-7-6-13(14,15)16/h9-10H,6-8H2,1-5H3
InChIKeyUYPNDZVIWFTDPO-UHFFFAOYSA-N
MW300.39 g/mol
LogP4.43
Rot. Bonds6

About tert-butyl 4-methyl-2-(3,3,3-trifluoropropylsulfanyl)pentanoate

tert-butyl 4-methyl-2-(3,3,3-trifluoropropylsulfanyl)pentanoate (PubChem CID 87340218) has the molecular formula C13H23F3O2S and a molecular weight of 300.39 g/mol. Its IUPAC name is tert-butyl 4-methyl-2-(3,3,3-trifluoropropylsulfanyl)pentanoate.

Molecular Properties

Compound Nametert-butyl 4-methyl-2-(3,3,3-trifluoropropylsulfanyl)pentanoate
PubChem CID87340218
Molecular FormulaC13H23F3O2S
Molecular Weight300.39 g/mol
Exact Mass300.14
IUPAC Nametert-butyl 4-methyl-2-(3,3,3-trifluoropropylsulfanyl)pentanoate
SMILESCC(C)CC(SCCC(F)(F)F)C(=O)OC(C)(C)C
InChIInChI=1S/C13H23F3O2S/c1-9(2)8-10(11(17)18-12(3,4)5)19-7-6-13(14,15)16/h9-10H,6-8H2,1-5H3
InChIKeyUYPNDZVIWFTDPO-UHFFFAOYSA-N
XLogP4.43
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.39
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-methyl-2-(3,3,3-trifluoropropylsulfanyl)pentanoate?
The IUPAC name of tert-butyl 4-methyl-2-(3,3,3-trifluoropropylsulfanyl)pentanoate (CID 87340218) is tert-butyl 4-methyl-2-(3,3,3-trifluoropropylsulfanyl)pentanoate.
What is the SMILES notation for tert-butyl 4-methyl-2-(3,3,3-trifluoropropylsulfanyl)pentanoate?
The canonical SMILES for tert-butyl 4-methyl-2-(3,3,3-trifluoropropylsulfanyl)pentanoate is CC(C)CC(SCCC(F)(F)F)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-methyl-2-(3,3,3-trifluoropropylsulfanyl)pentanoate?
The InChIKey is UYPNDZVIWFTDPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F3O2S/c1-9(2)8-10(11(17)18-12(3,4)5)19-7-6-13(14,15)16/h9-10H,6-8H2,1-5H3.
What are the key properties of tert-butyl 4-methyl-2-(3,3,3-trifluoropropylsulfanyl)pentanoate?
tert-butyl 4-methyl-2-(3,3,3-trifluoropropylsulfanyl)pentanoate has a molecular weight of 300.39 g/mol, XLogP of 4.43, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-methyl-2-(3,3,3-trifluoropropylsulfanyl)pentanoate is sourced from PubChem (CID 87340218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).