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

C14H26F2O2S — CID 87342526

IUPACpropan-2-yl 2-(4,4-difluoropentylsulfanyl)hexanoate
SMILESCCCCC(SCCCC(C)(F)F)C(=O)OC(C)C
InChIInChI=1S/C14H26F2O2S/c1-5-6-8-12(13(17)18-11(2)3)19-10-7-9-14(4,15)16/h11-12H,5-10H2,1-4H3
InChIKeyBTPYZWFQANYNCD-UHFFFAOYSA-N
MW296.42 g/mol
LogP4.67
Rot. Bonds10

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

propan-2-yl 2-(4,4-difluoropentylsulfanyl)hexanoate (PubChem CID 87342526) has the molecular formula C14H26F2O2S and a molecular weight of 296.42 g/mol. Its IUPAC name is propan-2-yl 2-(4,4-difluoropentylsulfanyl)hexanoate.

Molecular Properties

Compound Namepropan-2-yl 2-(4,4-difluoropentylsulfanyl)hexanoate
PubChem CID87342526
Molecular FormulaC14H26F2O2S
Molecular Weight296.42 g/mol
Exact Mass296.16
IUPAC Namepropan-2-yl 2-(4,4-difluoropentylsulfanyl)hexanoate
SMILESCCCCC(SCCCC(C)(F)F)C(=O)OC(C)C
InChIInChI=1S/C14H26F2O2S/c1-5-6-8-12(13(17)18-11(2)3)19-10-7-9-14(4,15)16/h11-12H,5-10H2,1-4H3
InChIKeyBTPYZWFQANYNCD-UHFFFAOYSA-N
XLogP4.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
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-(4,4-difluoropentylsulfanyl)hexanoate?
The IUPAC name of propan-2-yl 2-(4,4-difluoropentylsulfanyl)hexanoate (CID 87342526) is propan-2-yl 2-(4,4-difluoropentylsulfanyl)hexanoate.
What is the SMILES notation for propan-2-yl 2-(4,4-difluoropentylsulfanyl)hexanoate?
The canonical SMILES for propan-2-yl 2-(4,4-difluoropentylsulfanyl)hexanoate is CCCCC(SCCCC(C)(F)F)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 2-(4,4-difluoropentylsulfanyl)hexanoate?
The InChIKey is BTPYZWFQANYNCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26F2O2S/c1-5-6-8-12(13(17)18-11(2)3)19-10-7-9-14(4,15)16/h11-12H,5-10H2,1-4H3.
What are the key properties of propan-2-yl 2-(4,4-difluoropentylsulfanyl)hexanoate?
propan-2-yl 2-(4,4-difluoropentylsulfanyl)hexanoate has a molecular weight of 296.42 g/mol, XLogP of 4.67, 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-(4,4-difluoropentylsulfanyl)hexanoate is sourced from PubChem (CID 87342526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).