propyl 2-(4,4-difluoroheptylsulfanyl)-4-methylpentanoate

C16H30F2O2S — CID 87340441

IUPACpropyl 2-(4,4-difluoroheptylsulfanyl)-4-methylpentanoate
SMILESCCCOC(=O)C(CC(C)C)SCCCC(F)(F)CCC
InChIInChI=1S/C16H30F2O2S/c1-5-8-16(17,18)9-7-11-21-14(12-13(3)4)15(19)20-10-6-2/h13-14H,5-12H2,1-4H3
InChIKeyYYWOMBFWICMXEY-UHFFFAOYSA-N
MW324.48 g/mol
LogP5.30
Rot. Bonds12

About propyl 2-(4,4-difluoroheptylsulfanyl)-4-methylpentanoate

propyl 2-(4,4-difluoroheptylsulfanyl)-4-methylpentanoate (PubChem CID 87340441) has the molecular formula C16H30F2O2S and a molecular weight of 324.48 g/mol. Its IUPAC name is propyl 2-(4,4-difluoroheptylsulfanyl)-4-methylpentanoate.

Molecular Properties

Compound Namepropyl 2-(4,4-difluoroheptylsulfanyl)-4-methylpentanoate
PubChem CID87340441
Molecular FormulaC16H30F2O2S
Molecular Weight324.48 g/mol
Exact Mass324.19
IUPAC Namepropyl 2-(4,4-difluoroheptylsulfanyl)-4-methylpentanoate
SMILESCCCOC(=O)C(CC(C)C)SCCCC(F)(F)CCC
InChIInChI=1S/C16H30F2O2S/c1-5-8-16(17,18)9-7-11-21-14(12-13(3)4)15(19)20-10-6-2/h13-14H,5-12H2,1-4H3
InChIKeyYYWOMBFWICMXEY-UHFFFAOYSA-N
XLogP5.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.48
LogP ≤ 55.30
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 propyl 2-(4,4-difluoroheptylsulfanyl)-4-methylpentanoate?
The IUPAC name of propyl 2-(4,4-difluoroheptylsulfanyl)-4-methylpentanoate (CID 87340441) is propyl 2-(4,4-difluoroheptylsulfanyl)-4-methylpentanoate.
What is the SMILES notation for propyl 2-(4,4-difluoroheptylsulfanyl)-4-methylpentanoate?
The canonical SMILES for propyl 2-(4,4-difluoroheptylsulfanyl)-4-methylpentanoate is CCCOC(=O)C(CC(C)C)SCCCC(F)(F)CCC.
What is the InChIKey of propyl 2-(4,4-difluoroheptylsulfanyl)-4-methylpentanoate?
The InChIKey is YYWOMBFWICMXEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30F2O2S/c1-5-8-16(17,18)9-7-11-21-14(12-13(3)4)15(19)20-10-6-2/h13-14H,5-12H2,1-4H3.
What are the key properties of propyl 2-(4,4-difluoroheptylsulfanyl)-4-methylpentanoate?
propyl 2-(4,4-difluoroheptylsulfanyl)-4-methylpentanoate has a molecular weight of 324.48 g/mol, XLogP of 5.30, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-(4,4-difluoroheptylsulfanyl)-4-methylpentanoate is sourced from PubChem (CID 87340441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).