propyl 2-(6,6-difluoroheptylsulfanyl)propanoate

C13H24F2O2S — CID 87341127

IUPACpropyl 2-(6,6-difluoroheptylsulfanyl)propanoate
SMILESCCCOC(=O)C(C)SCCCCCC(C)(F)F
InChIInChI=1S/C13H24F2O2S/c1-4-9-17-12(16)11(2)18-10-7-5-6-8-13(3,14)15/h11H,4-10H2,1-3H3
InChIKeyDPDHHVOCWMXAFQ-UHFFFAOYSA-N
MW282.40 g/mol
LogP4.28
Rot. Bonds10

About propyl 2-(6,6-difluoroheptylsulfanyl)propanoate

propyl 2-(6,6-difluoroheptylsulfanyl)propanoate (PubChem CID 87341127) has the molecular formula C13H24F2O2S and a molecular weight of 282.40 g/mol. Its IUPAC name is propyl 2-(6,6-difluoroheptylsulfanyl)propanoate.

Molecular Properties

Compound Namepropyl 2-(6,6-difluoroheptylsulfanyl)propanoate
PubChem CID87341127
Molecular FormulaC13H24F2O2S
Molecular Weight282.40 g/mol
Exact Mass282.15
IUPAC Namepropyl 2-(6,6-difluoroheptylsulfanyl)propanoate
SMILESCCCOC(=O)C(C)SCCCCCC(C)(F)F
InChIInChI=1S/C13H24F2O2S/c1-4-9-17-12(16)11(2)18-10-7-5-6-8-13(3,14)15/h11H,4-10H2,1-3H3
InChIKeyDPDHHVOCWMXAFQ-UHFFFAOYSA-N
XLogP4.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.40
LogP ≤ 54.28
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

propyl 2-(5-fluoropentylsulfanyl)propanoate
CID 87342265
propyl 2-(4,4,5,5-tetrafluoropentylsulfanyl)propanoate
CID 87342383
propyl 4-methyl-2-(7,7,7-trifluoroheptylsulfanyl)pentanoate
CID 87340124
ethyl 2-(6,6-difluoroheptylsulfanyl)pentanoate
CID 87341093
butyl 2-(4,4,5,5-tetrafluoropentylsulfanyl)propanoate
CID 87341696
propan-2-yl 2-(5,5-difluorohexylsulfanyl)pentanoate
CID 87340629
propyl 2-(7,7,7-trifluoroheptylsulfanyl)heptanoate
CID 87339916
methyl 2-(6,6-difluoroheptylsulfanyl)-4-methylpentanoate
CID 87340736
methyl 2-(5,5-difluorohexylsulfanyl)hexanoate
CID 87341372
methyl 2-(5,5-difluorohexylsulfanyl)heptanoate
CID 87342247
butyl 2-(4,4-difluoropentylsulfanyl)heptanoate
CID 87342264
2-methylpropyl 2-(6,6-difluoroheptylsulfanyl)-4-methylpentanoate
CID 87340950

Frequently Asked Questions

What is the IUPAC name of propyl 2-(6,6-difluoroheptylsulfanyl)propanoate?
The IUPAC name of propyl 2-(6,6-difluoroheptylsulfanyl)propanoate (CID 87341127) is propyl 2-(6,6-difluoroheptylsulfanyl)propanoate.
What is the SMILES notation for propyl 2-(6,6-difluoroheptylsulfanyl)propanoate?
The canonical SMILES for propyl 2-(6,6-difluoroheptylsulfanyl)propanoate is CCCOC(=O)C(C)SCCCCCC(C)(F)F.
What is the InChIKey of propyl 2-(6,6-difluoroheptylsulfanyl)propanoate?
The InChIKey is DPDHHVOCWMXAFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24F2O2S/c1-4-9-17-12(16)11(2)18-10-7-5-6-8-13(3,14)15/h11H,4-10H2,1-3H3.
What are the key properties of propyl 2-(6,6-difluoroheptylsulfanyl)propanoate?
propyl 2-(6,6-difluoroheptylsulfanyl)propanoate has a molecular weight of 282.40 g/mol, XLogP of 4.28, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-(6,6-difluoroheptylsulfanyl)propanoate is sourced from PubChem (CID 87341127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).