butyl 3-methyl-2-(5,5,5-trifluoropentylsulfanyl)butanoate

C14H25F3O2S — CID 87341097

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

About butyl 3-methyl-2-(5,5,5-trifluoropentylsulfanyl)butanoate

butyl 3-methyl-2-(5,5,5-trifluoropentylsulfanyl)butanoate (PubChem CID 87341097) has the molecular formula C14H25F3O2S and a molecular weight of 314.41 g/mol. Its IUPAC name is butyl 3-methyl-2-(5,5,5-trifluoropentylsulfanyl)butanoate.

Molecular Properties

Compound Namebutyl 3-methyl-2-(5,5,5-trifluoropentylsulfanyl)butanoate
PubChem CID87341097
Molecular FormulaC14H25F3O2S
Molecular Weight314.41 g/mol
Exact Mass314.15
IUPAC Namebutyl 3-methyl-2-(5,5,5-trifluoropentylsulfanyl)butanoate
SMILESCCCCOC(=O)C(SCCCCC(F)(F)F)C(C)C
InChIInChI=1S/C14H25F3O2S/c1-4-5-9-19-13(18)12(11(2)3)20-10-7-6-8-14(15,16)17/h11-12H,4-10H2,1-3H3
InChIKeyVGUJKXUCORALHT-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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Related Compounds

CID 3019958
CID 3019958
CID 14062055
CID 14062055
CID 14062057
CID 14062057
CID 101355877
CID 101355877
CID 89467331
CID 89467331
CID 11219492
CID 11219492
CID 17887715
CID 17887715
CID 18434482
CID 18434482
CID 18434558
CID 18434558
CID 18434734
CID 18434734
CID 18434818
CID 18434818
CID 58105767
CID 58105767

Frequently Asked Questions

What is the IUPAC name of butyl 3-methyl-2-(5,5,5-trifluoropentylsulfanyl)butanoate?
The IUPAC name of butyl 3-methyl-2-(5,5,5-trifluoropentylsulfanyl)butanoate (CID 87341097) is butyl 3-methyl-2-(5,5,5-trifluoropentylsulfanyl)butanoate.
What is the SMILES notation for butyl 3-methyl-2-(5,5,5-trifluoropentylsulfanyl)butanoate?
The canonical SMILES for butyl 3-methyl-2-(5,5,5-trifluoropentylsulfanyl)butanoate is CCCCOC(=O)C(SCCCCC(F)(F)F)C(C)C.
What is the InChIKey of butyl 3-methyl-2-(5,5,5-trifluoropentylsulfanyl)butanoate?
The InChIKey is VGUJKXUCORALHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25F3O2S/c1-4-5-9-19-13(18)12(11(2)3)20-10-7-6-8-14(15,16)17/h11-12H,4-10H2,1-3H3.
What are the key properties of butyl 3-methyl-2-(5,5,5-trifluoropentylsulfanyl)butanoate?
butyl 3-methyl-2-(5,5,5-trifluoropentylsulfanyl)butanoate 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 3-methyl-2-(5,5,5-trifluoropentylsulfanyl)butanoate is sourced from PubChem (CID 87341097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).