2-methylpropyl 3-methyl-2-(4,4,4-trifluorobutylsulfanyl)butanoate

C13H23F3O2S — CID 87341310

IUPAC2-methylpropyl 3-methyl-2-(4,4,4-trifluorobutylsulfanyl)butanoate
SMILESCC(C)COC(=O)C(SCCCC(F)(F)F)C(C)C
InChIInChI=1S/C13H23F3O2S/c1-9(2)8-18-12(17)11(10(3)4)19-7-5-6-13(14,15)16/h9-11H,5-8H2,1-4H3
InChIKeyRHEQLLSFCQHPKU-UHFFFAOYSA-N
MW300.39 g/mol
LogP4.29
Rot. Bonds8

About 2-methylpropyl 3-methyl-2-(4,4,4-trifluorobutylsulfanyl)butanoate

2-methylpropyl 3-methyl-2-(4,4,4-trifluorobutylsulfanyl)butanoate (PubChem CID 87341310) has the molecular formula C13H23F3O2S and a molecular weight of 300.39 g/mol. Its IUPAC name is 2-methylpropyl 3-methyl-2-(4,4,4-trifluorobutylsulfanyl)butanoate.

Molecular Properties

Compound Name2-methylpropyl 3-methyl-2-(4,4,4-trifluorobutylsulfanyl)butanoate
PubChem CID87341310
Molecular FormulaC13H23F3O2S
Molecular Weight300.39 g/mol
Exact Mass300.14
IUPAC Name2-methylpropyl 3-methyl-2-(4,4,4-trifluorobutylsulfanyl)butanoate
SMILESCC(C)COC(=O)C(SCCCC(F)(F)F)C(C)C
InChIInChI=1S/C13H23F3O2S/c1-9(2)8-18-12(17)11(10(3)4)19-7-5-6-13(14,15)16/h9-11H,5-8H2,1-4H3
InChIKeyRHEQLLSFCQHPKU-UHFFFAOYSA-N
XLogP4.29
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 ≤ 54.29
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 2-methylpropyl 3-methyl-2-(4,4,4-trifluorobutylsulfanyl)butanoate?
The IUPAC name of 2-methylpropyl 3-methyl-2-(4,4,4-trifluorobutylsulfanyl)butanoate (CID 87341310) is 2-methylpropyl 3-methyl-2-(4,4,4-trifluorobutylsulfanyl)butanoate.
What is the SMILES notation for 2-methylpropyl 3-methyl-2-(4,4,4-trifluorobutylsulfanyl)butanoate?
The canonical SMILES for 2-methylpropyl 3-methyl-2-(4,4,4-trifluorobutylsulfanyl)butanoate is CC(C)COC(=O)C(SCCCC(F)(F)F)C(C)C.
What is the InChIKey of 2-methylpropyl 3-methyl-2-(4,4,4-trifluorobutylsulfanyl)butanoate?
The InChIKey is RHEQLLSFCQHPKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F3O2S/c1-9(2)8-18-12(17)11(10(3)4)19-7-5-6-13(14,15)16/h9-11H,5-8H2,1-4H3.
What are the key properties of 2-methylpropyl 3-methyl-2-(4,4,4-trifluorobutylsulfanyl)butanoate?
2-methylpropyl 3-methyl-2-(4,4,4-trifluorobutylsulfanyl)butanoate has a molecular weight of 300.39 g/mol, XLogP of 4.29, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 3-methyl-2-(4,4,4-trifluorobutylsulfanyl)butanoate is sourced from PubChem (CID 87341310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).