propan-2-yl 2-(4,4-difluorohexylsulfanyl)hexanoate

C15H28F2O2S — CID 87340208

IUPACpropan-2-yl 2-(4,4-difluorohexylsulfanyl)hexanoate
SMILESCCCCC(SCCCC(F)(F)CC)C(=O)OC(C)C
InChIInChI=1S/C15H28F2O2S/c1-5-7-9-13(14(18)19-12(3)4)20-11-8-10-15(16,17)6-2/h12-13H,5-11H2,1-4H3
InChIKeyXYOHMEQNAALGGY-UHFFFAOYSA-N
MW310.45 g/mol
LogP5.06
Rot. Bonds11

About propan-2-yl 2-(4,4-difluorohexylsulfanyl)hexanoate

propan-2-yl 2-(4,4-difluorohexylsulfanyl)hexanoate (PubChem CID 87340208) has the molecular formula C15H28F2O2S and a molecular weight of 310.45 g/mol. Its IUPAC name is propan-2-yl 2-(4,4-difluorohexylsulfanyl)hexanoate.

Molecular Properties

Compound Namepropan-2-yl 2-(4,4-difluorohexylsulfanyl)hexanoate
PubChem CID87340208
Molecular FormulaC15H28F2O2S
Molecular Weight310.45 g/mol
Exact Mass310.18
IUPAC Namepropan-2-yl 2-(4,4-difluorohexylsulfanyl)hexanoate
SMILESCCCCC(SCCCC(F)(F)CC)C(=O)OC(C)C
InChIInChI=1S/C15H28F2O2S/c1-5-7-9-13(14(18)19-12(3)4)20-11-8-10-15(16,17)6-2/h12-13H,5-11H2,1-4H3
InChIKeyXYOHMEQNAALGGY-UHFFFAOYSA-N
XLogP5.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.45
LogP ≤ 55.06
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-(4,4-difluorohexylsulfanyl)hexanoate?
The IUPAC name of propan-2-yl 2-(4,4-difluorohexylsulfanyl)hexanoate (CID 87340208) is propan-2-yl 2-(4,4-difluorohexylsulfanyl)hexanoate.
What is the SMILES notation for propan-2-yl 2-(4,4-difluorohexylsulfanyl)hexanoate?
The canonical SMILES for propan-2-yl 2-(4,4-difluorohexylsulfanyl)hexanoate is CCCCC(SCCCC(F)(F)CC)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 2-(4,4-difluorohexylsulfanyl)hexanoate?
The InChIKey is XYOHMEQNAALGGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28F2O2S/c1-5-7-9-13(14(18)19-12(3)4)20-11-8-10-15(16,17)6-2/h12-13H,5-11H2,1-4H3.
What are the key properties of propan-2-yl 2-(4,4-difluorohexylsulfanyl)hexanoate?
propan-2-yl 2-(4,4-difluorohexylsulfanyl)hexanoate has a molecular weight of 310.45 g/mol, XLogP of 5.06, 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-(4,4-difluorohexylsulfanyl)hexanoate is sourced from PubChem (CID 87340208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).