propyl 2-(4,4-difluoropentylsulfanyl)-3-methylbutanoate

C13H24F2O2S — CID 87340835

IUPACpropyl 2-(4,4-difluoropentylsulfanyl)-3-methylbutanoate
SMILESCCCOC(=O)C(SCCCC(C)(F)F)C(C)C
InChIInChI=1S/C13H24F2O2S/c1-5-8-17-12(16)11(10(2)3)18-9-6-7-13(4,14)15/h10-11H,5-9H2,1-4H3
InChIKeyQTCOVJLPTZABMQ-UHFFFAOYSA-N
MW282.40 g/mol
LogP4.13
Rot. Bonds9

About propyl 2-(4,4-difluoropentylsulfanyl)-3-methylbutanoate

propyl 2-(4,4-difluoropentylsulfanyl)-3-methylbutanoate (PubChem CID 87340835) has the molecular formula C13H24F2O2S and a molecular weight of 282.40 g/mol. Its IUPAC name is propyl 2-(4,4-difluoropentylsulfanyl)-3-methylbutanoate.

Molecular Properties

Compound Namepropyl 2-(4,4-difluoropentylsulfanyl)-3-methylbutanoate
PubChem CID87340835
Molecular FormulaC13H24F2O2S
Molecular Weight282.40 g/mol
Exact Mass282.15
IUPAC Namepropyl 2-(4,4-difluoropentylsulfanyl)-3-methylbutanoate
SMILESCCCOC(=O)C(SCCCC(C)(F)F)C(C)C
InChIInChI=1S/C13H24F2O2S/c1-5-8-17-12(16)11(10(2)3)18-9-6-7-13(4,14)15/h10-11H,5-9H2,1-4H3
InChIKeyQTCOVJLPTZABMQ-UHFFFAOYSA-N
XLogP4.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.40
LogP ≤ 54.13
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-difluoropentylsulfanyl)-3-methylbutanoate?
The IUPAC name of propyl 2-(4,4-difluoropentylsulfanyl)-3-methylbutanoate (CID 87340835) is propyl 2-(4,4-difluoropentylsulfanyl)-3-methylbutanoate.
What is the SMILES notation for propyl 2-(4,4-difluoropentylsulfanyl)-3-methylbutanoate?
The canonical SMILES for propyl 2-(4,4-difluoropentylsulfanyl)-3-methylbutanoate is CCCOC(=O)C(SCCCC(C)(F)F)C(C)C.
What is the InChIKey of propyl 2-(4,4-difluoropentylsulfanyl)-3-methylbutanoate?
The InChIKey is QTCOVJLPTZABMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24F2O2S/c1-5-8-17-12(16)11(10(2)3)18-9-6-7-13(4,14)15/h10-11H,5-9H2,1-4H3.
What are the key properties of propyl 2-(4,4-difluoropentylsulfanyl)-3-methylbutanoate?
propyl 2-(4,4-difluoropentylsulfanyl)-3-methylbutanoate has a molecular weight of 282.40 g/mol, XLogP of 4.13, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-(4,4-difluoropentylsulfanyl)-3-methylbutanoate is sourced from PubChem (CID 87340835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).