propan-2-yl 2-(5,5,5-trifluoropentylsulfanyl)hexanoate

C14H25F3O2S — CID 87342530

IUPACpropan-2-yl 2-(5,5,5-trifluoropentylsulfanyl)hexanoate
SMILESCCCCC(SCCCCC(F)(F)F)C(=O)OC(C)C
InChIInChI=1S/C14H25F3O2S/c1-4-5-8-12(13(18)19-11(2)3)20-10-7-6-9-14(15,16)17/h11-12H,4-10H2,1-3H3
InChIKeyHSGNEZWUIQQZJW-UHFFFAOYSA-N
MW314.41 g/mol
LogP4.96
Rot. Bonds10

About propan-2-yl 2-(5,5,5-trifluoropentylsulfanyl)hexanoate

propan-2-yl 2-(5,5,5-trifluoropentylsulfanyl)hexanoate (PubChem CID 87342530) has the molecular formula C14H25F3O2S and a molecular weight of 314.41 g/mol. Its IUPAC name is propan-2-yl 2-(5,5,5-trifluoropentylsulfanyl)hexanoate.

Molecular Properties

Compound Namepropan-2-yl 2-(5,5,5-trifluoropentylsulfanyl)hexanoate
PubChem CID87342530
Molecular FormulaC14H25F3O2S
Molecular Weight314.41 g/mol
Exact Mass314.15
IUPAC Namepropan-2-yl 2-(5,5,5-trifluoropentylsulfanyl)hexanoate
SMILESCCCCC(SCCCCC(F)(F)F)C(=O)OC(C)C
InChIInChI=1S/C14H25F3O2S/c1-4-5-8-12(13(18)19-11(2)3)20-10-7-6-9-14(15,16)17/h11-12H,4-10H2,1-3H3
InChIKeyHSGNEZWUIQQZJW-UHFFFAOYSA-N
XLogP4.96
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 ≤ 54.96
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

propan-2-yl 2-(5,5,5-trifluoropentylsulfanyl)pentanoate
CID 87341125
ethyl 2-(6,6,6-trifluorohexylsulfanyl)hexanoate
CID 87339931
propan-2-yl 2-(5,5-difluorohexylsulfanyl)pentanoate
CID 87340629
ethyl 2-(4,4,4-trifluorobutylsulfanyl)hexanoate
CID 87342162
2-(5,5,5-trifluoropentylsulfanyl)hexanoic acid
CID 87340578
propan-2-yl 2-(5,5,5-trifluoropentylsulfanyl)propanoate
CID 87342242
2-methylpropyl 2-(4,4,4-trifluorobutylsulfanyl)hexanoate
CID 87342202
butyl 2-(4,4,4-trifluorobutylsulfanyl)hexanoate
CID 87341496
propyl 2-(7,7,7-trifluoroheptylsulfanyl)heptanoate
CID 87339916
butyl 2-(7,7,7-trifluoroheptylsulfanyl)heptanoate
CID 87342113
methyl 2-(7,7,7-trifluoroheptylsulfanyl)pentanoate
CID 87340963
propan-2-yl 2-(7-fluoroheptylsulfanyl)heptanoate
CID 87340301

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-(5,5,5-trifluoropentylsulfanyl)hexanoate?
The IUPAC name of propan-2-yl 2-(5,5,5-trifluoropentylsulfanyl)hexanoate (CID 87342530) is propan-2-yl 2-(5,5,5-trifluoropentylsulfanyl)hexanoate.
What is the SMILES notation for propan-2-yl 2-(5,5,5-trifluoropentylsulfanyl)hexanoate?
The canonical SMILES for propan-2-yl 2-(5,5,5-trifluoropentylsulfanyl)hexanoate is CCCCC(SCCCCC(F)(F)F)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 2-(5,5,5-trifluoropentylsulfanyl)hexanoate?
The InChIKey is HSGNEZWUIQQZJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25F3O2S/c1-4-5-8-12(13(18)19-11(2)3)20-10-7-6-9-14(15,16)17/h11-12H,4-10H2,1-3H3.
What are the key properties of propan-2-yl 2-(5,5,5-trifluoropentylsulfanyl)hexanoate?
propan-2-yl 2-(5,5,5-trifluoropentylsulfanyl)hexanoate has a molecular weight of 314.41 g/mol, XLogP of 4.96, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-(5,5,5-trifluoropentylsulfanyl)hexanoate is sourced from PubChem (CID 87342530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).