propyl 2-(7-fluoroheptylsulfanyl)-4-methylpentanoate

C16H31FO2S — CID 87340282

IUPACpropyl 2-(7-fluoroheptylsulfanyl)-4-methylpentanoate
SMILESCCCOC(=O)C(CC(C)C)SCCCCCCCF
InChIInChI=1S/C16H31FO2S/c1-4-11-19-16(18)15(13-14(2)3)20-12-9-7-5-6-8-10-17/h14-15H,4-13H2,1-3H3
InChIKeyJMUNXJWYCOVVGU-UHFFFAOYSA-N
MW306.49 g/mol
LogP5.01
Rot. Bonds13

About propyl 2-(7-fluoroheptylsulfanyl)-4-methylpentanoate

propyl 2-(7-fluoroheptylsulfanyl)-4-methylpentanoate (PubChem CID 87340282) has the molecular formula C16H31FO2S and a molecular weight of 306.49 g/mol. Its IUPAC name is propyl 2-(7-fluoroheptylsulfanyl)-4-methylpentanoate.

Molecular Properties

Compound Namepropyl 2-(7-fluoroheptylsulfanyl)-4-methylpentanoate
PubChem CID87340282
Molecular FormulaC16H31FO2S
Molecular Weight306.49 g/mol
Exact Mass306.20
IUPAC Namepropyl 2-(7-fluoroheptylsulfanyl)-4-methylpentanoate
SMILESCCCOC(=O)C(CC(C)C)SCCCCCCCF
InChIInChI=1S/C16H31FO2S/c1-4-11-19-16(18)15(13-14(2)3)20-12-9-7-5-6-8-10-17/h14-15H,4-13H2,1-3H3
InChIKeyJMUNXJWYCOVVGU-UHFFFAOYSA-N
XLogP5.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.49
LogP ≤ 55.01
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-(7-fluoroheptylsulfanyl)-4-methylpentanoate?
The IUPAC name of propyl 2-(7-fluoroheptylsulfanyl)-4-methylpentanoate (CID 87340282) is propyl 2-(7-fluoroheptylsulfanyl)-4-methylpentanoate.
What is the SMILES notation for propyl 2-(7-fluoroheptylsulfanyl)-4-methylpentanoate?
The canonical SMILES for propyl 2-(7-fluoroheptylsulfanyl)-4-methylpentanoate is CCCOC(=O)C(CC(C)C)SCCCCCCCF.
What is the InChIKey of propyl 2-(7-fluoroheptylsulfanyl)-4-methylpentanoate?
The InChIKey is JMUNXJWYCOVVGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31FO2S/c1-4-11-19-16(18)15(13-14(2)3)20-12-9-7-5-6-8-10-17/h14-15H,4-13H2,1-3H3.
What are the key properties of propyl 2-(7-fluoroheptylsulfanyl)-4-methylpentanoate?
propyl 2-(7-fluoroheptylsulfanyl)-4-methylpentanoate has a molecular weight of 306.49 g/mol, XLogP of 5.01, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-(7-fluoroheptylsulfanyl)-4-methylpentanoate is sourced from PubChem (CID 87340282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).