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

C14H26F2O2S — CID 87339991

IUPACpropan-2-yl 2-(5,5-difluoropentylsulfanyl)hexanoate
SMILESCCCCC(SCCCCC(F)F)C(=O)OC(C)C
InChIInChI=1S/C14H26F2O2S/c1-4-5-8-12(14(17)18-11(2)3)19-10-7-6-9-13(15)16/h11-13H,4-10H2,1-3H3
InChIKeyLDPPSOGVGFXFJJ-UHFFFAOYSA-N
MW296.42 g/mol
LogP4.67
Rot. Bonds11

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

propan-2-yl 2-(5,5-difluoropentylsulfanyl)hexanoate (PubChem CID 87339991) has the molecular formula C14H26F2O2S and a molecular weight of 296.42 g/mol. Its IUPAC name is propan-2-yl 2-(5,5-difluoropentylsulfanyl)hexanoate.

Molecular Properties

Compound Namepropan-2-yl 2-(5,5-difluoropentylsulfanyl)hexanoate
PubChem CID87339991
Molecular FormulaC14H26F2O2S
Molecular Weight296.42 g/mol
Exact Mass296.16
IUPAC Namepropan-2-yl 2-(5,5-difluoropentylsulfanyl)hexanoate
SMILESCCCCC(SCCCCC(F)F)C(=O)OC(C)C
InChIInChI=1S/C14H26F2O2S/c1-4-5-8-12(14(17)18-11(2)3)19-10-7-6-9-13(15)16/h11-13H,4-10H2,1-3H3
InChIKeyLDPPSOGVGFXFJJ-UHFFFAOYSA-N
XLogP4.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.42
LogP ≤ 54.67
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-(5,5-difluoropentylsulfanyl)hexanoate?
The IUPAC name of propan-2-yl 2-(5,5-difluoropentylsulfanyl)hexanoate (CID 87339991) is propan-2-yl 2-(5,5-difluoropentylsulfanyl)hexanoate.
What is the SMILES notation for propan-2-yl 2-(5,5-difluoropentylsulfanyl)hexanoate?
The canonical SMILES for propan-2-yl 2-(5,5-difluoropentylsulfanyl)hexanoate is CCCCC(SCCCCC(F)F)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 2-(5,5-difluoropentylsulfanyl)hexanoate?
The InChIKey is LDPPSOGVGFXFJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26F2O2S/c1-4-5-8-12(14(17)18-11(2)3)19-10-7-6-9-13(15)16/h11-13H,4-10H2,1-3H3.
What are the key properties of propan-2-yl 2-(5,5-difluoropentylsulfanyl)hexanoate?
propan-2-yl 2-(5,5-difluoropentylsulfanyl)hexanoate has a molecular weight of 296.42 g/mol, XLogP of 4.67, 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-(5,5-difluoropentylsulfanyl)hexanoate is sourced from PubChem (CID 87339991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).