2-methylpropyl 2-(5-fluoropentylsulfanyl)heptanoate

C16H31FO2S — CID 87342310

IUPAC2-methylpropyl 2-(5-fluoropentylsulfanyl)heptanoate
SMILESCCCCCC(SCCCCCF)C(=O)OCC(C)C
InChIInChI=1S/C16H31FO2S/c1-4-5-7-10-15(16(18)19-13-14(2)3)20-12-9-6-8-11-17/h14-15H,4-13H2,1-3H3
InChIKeyRSZKIIRHLZIRNP-UHFFFAOYSA-N
MW306.49 g/mol
LogP5.01
Rot. Bonds13

About 2-methylpropyl 2-(5-fluoropentylsulfanyl)heptanoate

2-methylpropyl 2-(5-fluoropentylsulfanyl)heptanoate (PubChem CID 87342310) has the molecular formula C16H31FO2S and a molecular weight of 306.49 g/mol. Its IUPAC name is 2-methylpropyl 2-(5-fluoropentylsulfanyl)heptanoate.

Molecular Properties

Compound Name2-methylpropyl 2-(5-fluoropentylsulfanyl)heptanoate
PubChem CID87342310
Molecular FormulaC16H31FO2S
Molecular Weight306.49 g/mol
Exact Mass306.20
IUPAC Name2-methylpropyl 2-(5-fluoropentylsulfanyl)heptanoate
SMILESCCCCCC(SCCCCCF)C(=O)OCC(C)C
InChIInChI=1S/C16H31FO2S/c1-4-5-7-10-15(16(18)19-13-14(2)3)20-12-9-6-8-11-17/h14-15H,4-13H2,1-3H3
InChIKeyRSZKIIRHLZIRNP-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 2-methylpropyl 2-(5-fluoropentylsulfanyl)heptanoate?
The IUPAC name of 2-methylpropyl 2-(5-fluoropentylsulfanyl)heptanoate (CID 87342310) is 2-methylpropyl 2-(5-fluoropentylsulfanyl)heptanoate.
What is the SMILES notation for 2-methylpropyl 2-(5-fluoropentylsulfanyl)heptanoate?
The canonical SMILES for 2-methylpropyl 2-(5-fluoropentylsulfanyl)heptanoate is CCCCCC(SCCCCCF)C(=O)OCC(C)C.
What is the InChIKey of 2-methylpropyl 2-(5-fluoropentylsulfanyl)heptanoate?
The InChIKey is RSZKIIRHLZIRNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31FO2S/c1-4-5-7-10-15(16(18)19-13-14(2)3)20-12-9-6-8-11-17/h14-15H,4-13H2,1-3H3.
What are the key properties of 2-methylpropyl 2-(5-fluoropentylsulfanyl)heptanoate?
2-methylpropyl 2-(5-fluoropentylsulfanyl)heptanoate 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 2-methylpropyl 2-(5-fluoropentylsulfanyl)heptanoate is sourced from PubChem (CID 87342310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).