propan-2-yl 2-(6,6,6-trifluorohexylsulfanyl)hexanoate

C15H27F3O2S — CID 87341225

IUPACpropan-2-yl 2-(6,6,6-trifluorohexylsulfanyl)hexanoate
SMILESCCCCC(SCCCCCC(F)(F)F)C(=O)OC(C)C
InChIInChI=1S/C15H27F3O2S/c1-4-5-9-13(14(19)20-12(2)3)21-11-8-6-7-10-15(16,17)18/h12-13H,4-11H2,1-3H3
InChIKeyZEFCSOUERKLRDO-UHFFFAOYSA-N
MW328.44 g/mol
LogP5.35
Rot. Bonds11

About propan-2-yl 2-(6,6,6-trifluorohexylsulfanyl)hexanoate

propan-2-yl 2-(6,6,6-trifluorohexylsulfanyl)hexanoate (PubChem CID 87341225) has the molecular formula C15H27F3O2S and a molecular weight of 328.44 g/mol. Its IUPAC name is propan-2-yl 2-(6,6,6-trifluorohexylsulfanyl)hexanoate.

Molecular Properties

Compound Namepropan-2-yl 2-(6,6,6-trifluorohexylsulfanyl)hexanoate
PubChem CID87341225
Molecular FormulaC15H27F3O2S
Molecular Weight328.44 g/mol
Exact Mass328.17
IUPAC Namepropan-2-yl 2-(6,6,6-trifluorohexylsulfanyl)hexanoate
SMILESCCCCC(SCCCCCC(F)(F)F)C(=O)OC(C)C
InChIInChI=1S/C15H27F3O2S/c1-4-5-9-13(14(19)20-12(2)3)21-11-8-6-7-10-15(16,17)18/h12-13H,4-11H2,1-3H3
InChIKeyZEFCSOUERKLRDO-UHFFFAOYSA-N
XLogP5.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.44
LogP ≤ 55.35
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 propan-2-yl 2-(6,6,6-trifluorohexylsulfanyl)hexanoate?
The IUPAC name of propan-2-yl 2-(6,6,6-trifluorohexylsulfanyl)hexanoate (CID 87341225) is propan-2-yl 2-(6,6,6-trifluorohexylsulfanyl)hexanoate.
What is the SMILES notation for propan-2-yl 2-(6,6,6-trifluorohexylsulfanyl)hexanoate?
The canonical SMILES for propan-2-yl 2-(6,6,6-trifluorohexylsulfanyl)hexanoate is CCCCC(SCCCCCC(F)(F)F)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 2-(6,6,6-trifluorohexylsulfanyl)hexanoate?
The InChIKey is ZEFCSOUERKLRDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27F3O2S/c1-4-5-9-13(14(19)20-12(2)3)21-11-8-6-7-10-15(16,17)18/h12-13H,4-11H2,1-3H3.
What are the key properties of propan-2-yl 2-(6,6,6-trifluorohexylsulfanyl)hexanoate?
propan-2-yl 2-(6,6,6-trifluorohexylsulfanyl)hexanoate has a molecular weight of 328.44 g/mol, XLogP of 5.35, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-(6,6,6-trifluorohexylsulfanyl)hexanoate is sourced from PubChem (CID 87341225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).