2-methylpropyl 2-(4,4,4-trifluorobutylsulfanyl)hexanoate

C14H25F3O2S — CID 87342202

IUPAC2-methylpropyl 2-(4,4,4-trifluorobutylsulfanyl)hexanoate
SMILESCCCCC(SCCCC(F)(F)F)C(=O)OCC(C)C
InChIInChI=1S/C14H25F3O2S/c1-4-5-7-12(13(18)19-10-11(2)3)20-9-6-8-14(15,16)17/h11-12H,4-10H2,1-3H3
InChIKeyLIGCVMWMDXCRIK-UHFFFAOYSA-N
MW314.41 g/mol
LogP4.82
Rot. Bonds10

About 2-methylpropyl 2-(4,4,4-trifluorobutylsulfanyl)hexanoate

2-methylpropyl 2-(4,4,4-trifluorobutylsulfanyl)hexanoate (PubChem CID 87342202) has the molecular formula C14H25F3O2S and a molecular weight of 314.41 g/mol. Its IUPAC name is 2-methylpropyl 2-(4,4,4-trifluorobutylsulfanyl)hexanoate.

Molecular Properties

Compound Name2-methylpropyl 2-(4,4,4-trifluorobutylsulfanyl)hexanoate
PubChem CID87342202
Molecular FormulaC14H25F3O2S
Molecular Weight314.41 g/mol
Exact Mass314.15
IUPAC Name2-methylpropyl 2-(4,4,4-trifluorobutylsulfanyl)hexanoate
SMILESCCCCC(SCCCC(F)(F)F)C(=O)OCC(C)C
InChIInChI=1S/C14H25F3O2S/c1-4-5-7-12(13(18)19-10-11(2)3)20-9-6-8-14(15,16)17/h11-12H,4-10H2,1-3H3
InChIKeyLIGCVMWMDXCRIK-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

ethyl 2-(4,4,4-trifluorobutylsulfanyl)hexanoate
CID 87342162
2-methylpropyl 2-(4,4,5,5,6,6,6-heptafluorohexylsulfanyl)hexanoate
CID 87342007
2-methylpropyl 2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)hexanoate
CID 87340048
butyl 2-(4,4,4-trifluorobutylsulfanyl)hexanoate
CID 87341496
2-methylpropyl 4-methyl-2-(5,5,5-trifluoropentylsulfanyl)pentanoate
CID 87342302
2-methylpropyl 2-(4-fluoropentylsulfanyl)hexanoate
CID 87340412
ethyl 2-(6,6,6-trifluorohexylsulfanyl)hexanoate
CID 87339931
2-methylpropyl 2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)heptanoate
CID 87341942
propan-2-yl 2-(5,5,5-trifluoropentylsulfanyl)hexanoate
CID 87342530
2-methylpropyl 2-(6,6-difluorohexylsulfanyl)hexanoate
CID 87340108
2-methylpropyl 2-(4-fluorohexylsulfanyl)hexanoate
CID 87341676
butyl 2-(7,7,7-trifluoroheptylsulfanyl)heptanoate
CID 87342113

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-(4,4,4-trifluorobutylsulfanyl)hexanoate?
The IUPAC name of 2-methylpropyl 2-(4,4,4-trifluorobutylsulfanyl)hexanoate (CID 87342202) is 2-methylpropyl 2-(4,4,4-trifluorobutylsulfanyl)hexanoate.
What is the SMILES notation for 2-methylpropyl 2-(4,4,4-trifluorobutylsulfanyl)hexanoate?
The canonical SMILES for 2-methylpropyl 2-(4,4,4-trifluorobutylsulfanyl)hexanoate is CCCCC(SCCCC(F)(F)F)C(=O)OCC(C)C.
What is the InChIKey of 2-methylpropyl 2-(4,4,4-trifluorobutylsulfanyl)hexanoate?
The InChIKey is LIGCVMWMDXCRIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25F3O2S/c1-4-5-7-12(13(18)19-10-11(2)3)20-9-6-8-14(15,16)17/h11-12H,4-10H2,1-3H3.
What are the key properties of 2-methylpropyl 2-(4,4,4-trifluorobutylsulfanyl)hexanoate?
2-methylpropyl 2-(4,4,4-trifluorobutylsulfanyl)hexanoate 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 2-methylpropyl 2-(4,4,4-trifluorobutylsulfanyl)hexanoate is sourced from PubChem (CID 87342202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).