propan-2-yl 4-methyl-2-(4,4,4-trifluorobutylsulfanyl)pentanoate

C13H23F3O2S — CID 87340787

IUPACpropan-2-yl 4-methyl-2-(4,4,4-trifluorobutylsulfanyl)pentanoate
SMILESCC(C)CC(SCCCC(F)(F)F)C(=O)OC(C)C
InChIInChI=1S/C13H23F3O2S/c1-9(2)8-11(12(17)18-10(3)4)19-7-5-6-13(14,15)16/h9-11H,5-8H2,1-4H3
InChIKeyAZCUKJVNJMPRDT-UHFFFAOYSA-N
MW300.39 g/mol
LogP4.43
Rot. Bonds8

About propan-2-yl 4-methyl-2-(4,4,4-trifluorobutylsulfanyl)pentanoate

propan-2-yl 4-methyl-2-(4,4,4-trifluorobutylsulfanyl)pentanoate (PubChem CID 87340787) has the molecular formula C13H23F3O2S and a molecular weight of 300.39 g/mol. Its IUPAC name is propan-2-yl 4-methyl-2-(4,4,4-trifluorobutylsulfanyl)pentanoate.

Molecular Properties

Compound Namepropan-2-yl 4-methyl-2-(4,4,4-trifluorobutylsulfanyl)pentanoate
PubChem CID87340787
Molecular FormulaC13H23F3O2S
Molecular Weight300.39 g/mol
Exact Mass300.14
IUPAC Namepropan-2-yl 4-methyl-2-(4,4,4-trifluorobutylsulfanyl)pentanoate
SMILESCC(C)CC(SCCCC(F)(F)F)C(=O)OC(C)C
InChIInChI=1S/C13H23F3O2S/c1-9(2)8-11(12(17)18-10(3)4)19-7-5-6-13(14,15)16/h9-11H,5-8H2,1-4H3
InChIKeyAZCUKJVNJMPRDT-UHFFFAOYSA-N
XLogP4.43
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
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

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 4-methyl-2-(4,4,4-trifluorobutylsulfanyl)pentanoate?
The IUPAC name of propan-2-yl 4-methyl-2-(4,4,4-trifluorobutylsulfanyl)pentanoate (CID 87340787) is propan-2-yl 4-methyl-2-(4,4,4-trifluorobutylsulfanyl)pentanoate.
What is the SMILES notation for propan-2-yl 4-methyl-2-(4,4,4-trifluorobutylsulfanyl)pentanoate?
The canonical SMILES for propan-2-yl 4-methyl-2-(4,4,4-trifluorobutylsulfanyl)pentanoate is CC(C)CC(SCCCC(F)(F)F)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 4-methyl-2-(4,4,4-trifluorobutylsulfanyl)pentanoate?
The InChIKey is AZCUKJVNJMPRDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F3O2S/c1-9(2)8-11(12(17)18-10(3)4)19-7-5-6-13(14,15)16/h9-11H,5-8H2,1-4H3.
What are the key properties of propan-2-yl 4-methyl-2-(4,4,4-trifluorobutylsulfanyl)pentanoate?
propan-2-yl 4-methyl-2-(4,4,4-trifluorobutylsulfanyl)pentanoate has a molecular weight of 300.39 g/mol, XLogP of 4.43, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-methyl-2-(4,4,4-trifluorobutylsulfanyl)pentanoate is sourced from PubChem (CID 87340787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).