2-methylpropyl 2-(6-fluorohexylsulfanyl)pentanoate

C15H29FO2S — CID 87342569

IUPAC2-methylpropyl 2-(6-fluorohexylsulfanyl)pentanoate
SMILESCCCC(SCCCCCCF)C(=O)OCC(C)C
InChIInChI=1S/C15H29FO2S/c1-4-9-14(15(17)18-12-13(2)3)19-11-8-6-5-7-10-16/h13-14H,4-12H2,1-3H3
InChIKeyRUPVAKNRJGMNDC-UHFFFAOYSA-N
MW292.46 g/mol
LogP4.62
Rot. Bonds12

About 2-methylpropyl 2-(6-fluorohexylsulfanyl)pentanoate

2-methylpropyl 2-(6-fluorohexylsulfanyl)pentanoate (PubChem CID 87342569) has the molecular formula C15H29FO2S and a molecular weight of 292.46 g/mol. Its IUPAC name is 2-methylpropyl 2-(6-fluorohexylsulfanyl)pentanoate.

Molecular Properties

Compound Name2-methylpropyl 2-(6-fluorohexylsulfanyl)pentanoate
PubChem CID87342569
Molecular FormulaC15H29FO2S
Molecular Weight292.46 g/mol
Exact Mass292.19
IUPAC Name2-methylpropyl 2-(6-fluorohexylsulfanyl)pentanoate
SMILESCCCC(SCCCCCCF)C(=O)OCC(C)C
InChIInChI=1S/C15H29FO2S/c1-4-9-14(15(17)18-12-13(2)3)19-11-8-6-5-7-10-16/h13-14H,4-12H2,1-3H3
InChIKeyRUPVAKNRJGMNDC-UHFFFAOYSA-N
XLogP4.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.46
LogP ≤ 54.62
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-(6-fluorohexylsulfanyl)pentanoate?
The IUPAC name of 2-methylpropyl 2-(6-fluorohexylsulfanyl)pentanoate (CID 87342569) is 2-methylpropyl 2-(6-fluorohexylsulfanyl)pentanoate.
What is the SMILES notation for 2-methylpropyl 2-(6-fluorohexylsulfanyl)pentanoate?
The canonical SMILES for 2-methylpropyl 2-(6-fluorohexylsulfanyl)pentanoate is CCCC(SCCCCCCF)C(=O)OCC(C)C.
What is the InChIKey of 2-methylpropyl 2-(6-fluorohexylsulfanyl)pentanoate?
The InChIKey is RUPVAKNRJGMNDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29FO2S/c1-4-9-14(15(17)18-12-13(2)3)19-11-8-6-5-7-10-16/h13-14H,4-12H2,1-3H3.
What are the key properties of 2-methylpropyl 2-(6-fluorohexylsulfanyl)pentanoate?
2-methylpropyl 2-(6-fluorohexylsulfanyl)pentanoate has a molecular weight of 292.46 g/mol, XLogP of 4.62, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-(6-fluorohexylsulfanyl)pentanoate is sourced from PubChem (CID 87342569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).