butyl 4-methyl-2-(4,4,4-trifluorobutylsulfanyl)pentanoate

C14H25F3O2S — CID 87340202

IUPACbutyl 4-methyl-2-(4,4,4-trifluorobutylsulfanyl)pentanoate
SMILESCCCCOC(=O)C(CC(C)C)SCCCC(F)(F)F
InChIInChI=1S/C14H25F3O2S/c1-4-5-8-19-13(18)12(10-11(2)3)20-9-6-7-14(15,16)17/h11-12H,4-10H2,1-3H3
InChIKeyCINUMBJFQBKEHO-UHFFFAOYSA-N
MW314.41 g/mol
LogP4.82
Rot. Bonds10

About butyl 4-methyl-2-(4,4,4-trifluorobutylsulfanyl)pentanoate

butyl 4-methyl-2-(4,4,4-trifluorobutylsulfanyl)pentanoate (PubChem CID 87340202) has the molecular formula C14H25F3O2S and a molecular weight of 314.41 g/mol. Its IUPAC name is butyl 4-methyl-2-(4,4,4-trifluorobutylsulfanyl)pentanoate.

Molecular Properties

Compound Namebutyl 4-methyl-2-(4,4,4-trifluorobutylsulfanyl)pentanoate
PubChem CID87340202
Molecular FormulaC14H25F3O2S
Molecular Weight314.41 g/mol
Exact Mass314.15
IUPAC Namebutyl 4-methyl-2-(4,4,4-trifluorobutylsulfanyl)pentanoate
SMILESCCCCOC(=O)C(CC(C)C)SCCCC(F)(F)F
InChIInChI=1S/C14H25F3O2S/c1-4-5-8-19-13(18)12(10-11(2)3)20-9-6-7-14(15,16)17/h11-12H,4-10H2,1-3H3
InChIKeyCINUMBJFQBKEHO-UHFFFAOYSA-N
XLogP4.82
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 54.82
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-(4,4,4-trifluorobutylsulfanyl)pentanoate?
The IUPAC name of butyl 4-methyl-2-(4,4,4-trifluorobutylsulfanyl)pentanoate (CID 87340202) is butyl 4-methyl-2-(4,4,4-trifluorobutylsulfanyl)pentanoate.
What is the SMILES notation for butyl 4-methyl-2-(4,4,4-trifluorobutylsulfanyl)pentanoate?
The canonical SMILES for butyl 4-methyl-2-(4,4,4-trifluorobutylsulfanyl)pentanoate is CCCCOC(=O)C(CC(C)C)SCCCC(F)(F)F.
What is the InChIKey of butyl 4-methyl-2-(4,4,4-trifluorobutylsulfanyl)pentanoate?
The InChIKey is CINUMBJFQBKEHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25F3O2S/c1-4-5-8-19-13(18)12(10-11(2)3)20-9-6-7-14(15,16)17/h11-12H,4-10H2,1-3H3.
What are the key properties of butyl 4-methyl-2-(4,4,4-trifluorobutylsulfanyl)pentanoate?
butyl 4-methyl-2-(4,4,4-trifluorobutylsulfanyl)pentanoate has a molecular weight of 314.41 g/mol, XLogP of 4.82, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-methyl-2-(4,4,4-trifluorobutylsulfanyl)pentanoate is sourced from PubChem (CID 87340202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).