tert-butyl 4-methyl-2-(5,5,5-trifluoropentylsulfanyl)pentanoate

C15H27F3O2S — CID 87341607

IUPACtert-butyl 4-methyl-2-(5,5,5-trifluoropentylsulfanyl)pentanoate
SMILESCC(C)CC(SCCCCC(F)(F)F)C(=O)OC(C)(C)C
InChIInChI=1S/C15H27F3O2S/c1-11(2)10-12(13(19)20-14(3,4)5)21-9-7-6-8-15(16,17)18/h11-12H,6-10H2,1-5H3
InChIKeyUYWQSECTKVHGOB-UHFFFAOYSA-N
MW328.44 g/mol
LogP5.21
Rot. Bonds8

About tert-butyl 4-methyl-2-(5,5,5-trifluoropentylsulfanyl)pentanoate

tert-butyl 4-methyl-2-(5,5,5-trifluoropentylsulfanyl)pentanoate (PubChem CID 87341607) has the molecular formula C15H27F3O2S and a molecular weight of 328.44 g/mol. Its IUPAC name is tert-butyl 4-methyl-2-(5,5,5-trifluoropentylsulfanyl)pentanoate.

Molecular Properties

Compound Nametert-butyl 4-methyl-2-(5,5,5-trifluoropentylsulfanyl)pentanoate
PubChem CID87341607
Molecular FormulaC15H27F3O2S
Molecular Weight328.44 g/mol
Exact Mass328.17
IUPAC Nametert-butyl 4-methyl-2-(5,5,5-trifluoropentylsulfanyl)pentanoate
SMILESCC(C)CC(SCCCCC(F)(F)F)C(=O)OC(C)(C)C
InChIInChI=1S/C15H27F3O2S/c1-11(2)10-12(13(19)20-14(3,4)5)21-9-7-6-8-15(16,17)18/h11-12H,6-10H2,1-5H3
InChIKeyUYWQSECTKVHGOB-UHFFFAOYSA-N
XLogP5.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.44
LogP ≤ 55.21
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 87339668
CID 87339668
CID 87339695
CID 87339695
CID 87339701
CID 87339701
CID 87339712
CID 87339712
CID 87339733
CID 87339733
CID 87339786
CID 87339786
CID 87339805
CID 87339805
CID 87339806
CID 87339806
CID 87339811
CID 87339811
CID 87339840
CID 87339840
CID 87339841
CID 87339841
CID 87339887
CID 87339887

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-methyl-2-(5,5,5-trifluoropentylsulfanyl)pentanoate?
The IUPAC name of tert-butyl 4-methyl-2-(5,5,5-trifluoropentylsulfanyl)pentanoate (CID 87341607) is tert-butyl 4-methyl-2-(5,5,5-trifluoropentylsulfanyl)pentanoate.
What is the SMILES notation for tert-butyl 4-methyl-2-(5,5,5-trifluoropentylsulfanyl)pentanoate?
The canonical SMILES for tert-butyl 4-methyl-2-(5,5,5-trifluoropentylsulfanyl)pentanoate is CC(C)CC(SCCCCC(F)(F)F)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-methyl-2-(5,5,5-trifluoropentylsulfanyl)pentanoate?
The InChIKey is UYWQSECTKVHGOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27F3O2S/c1-11(2)10-12(13(19)20-14(3,4)5)21-9-7-6-8-15(16,17)18/h11-12H,6-10H2,1-5H3.
What are the key properties of tert-butyl 4-methyl-2-(5,5,5-trifluoropentylsulfanyl)pentanoate?
tert-butyl 4-methyl-2-(5,5,5-trifluoropentylsulfanyl)pentanoate has a molecular weight of 328.44 g/mol, XLogP of 5.21, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-methyl-2-(5,5,5-trifluoropentylsulfanyl)pentanoate is sourced from PubChem (CID 87341607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).