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

C13H23F3O2S — CID 87340518

IUPACbutyl 4-methyl-2-(3,3,3-trifluoropropylsulfanyl)pentanoate
SMILESCCCCOC(=O)C(CC(C)C)SCCC(F)(F)F
InChIInChI=1S/C13H23F3O2S/c1-4-5-7-18-12(17)11(9-10(2)3)19-8-6-13(14,15)16/h10-11H,4-9H2,1-3H3
InChIKeyXBFAYSQHDAXWPQ-UHFFFAOYSA-N
MW300.39 g/mol
LogP4.43
Rot. Bonds9

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

butyl 4-methyl-2-(3,3,3-trifluoropropylsulfanyl)pentanoate (PubChem CID 87340518) has the molecular formula C13H23F3O2S and a molecular weight of 300.39 g/mol. Its IUPAC name is butyl 4-methyl-2-(3,3,3-trifluoropropylsulfanyl)pentanoate.

Molecular Properties

Compound Namebutyl 4-methyl-2-(3,3,3-trifluoropropylsulfanyl)pentanoate
PubChem CID87340518
Molecular FormulaC13H23F3O2S
Molecular Weight300.39 g/mol
Exact Mass300.14
IUPAC Namebutyl 4-methyl-2-(3,3,3-trifluoropropylsulfanyl)pentanoate
SMILESCCCCOC(=O)C(CC(C)C)SCCC(F)(F)F
InChIInChI=1S/C13H23F3O2S/c1-4-5-7-18-12(17)11(9-10(2)3)19-8-6-13(14,15)16/h10-11H,4-9H2,1-3H3
InChIKeyXBFAYSQHDAXWPQ-UHFFFAOYSA-N
XLogP4.43
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
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 butyl 4-methyl-2-(3,3,3-trifluoropropylsulfanyl)pentanoate?
The IUPAC name of butyl 4-methyl-2-(3,3,3-trifluoropropylsulfanyl)pentanoate (CID 87340518) is butyl 4-methyl-2-(3,3,3-trifluoropropylsulfanyl)pentanoate.
What is the SMILES notation for butyl 4-methyl-2-(3,3,3-trifluoropropylsulfanyl)pentanoate?
The canonical SMILES for butyl 4-methyl-2-(3,3,3-trifluoropropylsulfanyl)pentanoate is CCCCOC(=O)C(CC(C)C)SCCC(F)(F)F.
What is the InChIKey of butyl 4-methyl-2-(3,3,3-trifluoropropylsulfanyl)pentanoate?
The InChIKey is XBFAYSQHDAXWPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F3O2S/c1-4-5-7-18-12(17)11(9-10(2)3)19-8-6-13(14,15)16/h10-11H,4-9H2,1-3H3.
What are the key properties of butyl 4-methyl-2-(3,3,3-trifluoropropylsulfanyl)pentanoate?
butyl 4-methyl-2-(3,3,3-trifluoropropylsulfanyl)pentanoate has a molecular weight of 300.39 g/mol, XLogP of 4.43, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-methyl-2-(3,3,3-trifluoropropylsulfanyl)pentanoate is sourced from PubChem (CID 87340518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).