2-methylpropyl 2-(6-fluorohexylsulfanyl)-4-methylpentanoate

C16H31FO2S — CID 87339689

IUPAC2-methylpropyl 2-(6-fluorohexylsulfanyl)-4-methylpentanoate
SMILESCC(C)COC(=O)C(CC(C)C)SCCCCCCF
InChIInChI=1S/C16H31FO2S/c1-13(2)11-15(16(18)19-12-14(3)4)20-10-8-6-5-7-9-17/h13-15H,5-12H2,1-4H3
InChIKeyHINJSHREBJFXQU-UHFFFAOYSA-N
MW306.49 g/mol
LogP4.86
Rot. Bonds12

About 2-methylpropyl 2-(6-fluorohexylsulfanyl)-4-methylpentanoate

2-methylpropyl 2-(6-fluorohexylsulfanyl)-4-methylpentanoate (PubChem CID 87339689) has the molecular formula C16H31FO2S and a molecular weight of 306.49 g/mol. Its IUPAC name is 2-methylpropyl 2-(6-fluorohexylsulfanyl)-4-methylpentanoate.

Molecular Properties

Compound Name2-methylpropyl 2-(6-fluorohexylsulfanyl)-4-methylpentanoate
PubChem CID87339689
Molecular FormulaC16H31FO2S
Molecular Weight306.49 g/mol
Exact Mass306.20
IUPAC Name2-methylpropyl 2-(6-fluorohexylsulfanyl)-4-methylpentanoate
SMILESCC(C)COC(=O)C(CC(C)C)SCCCCCCF
InChIInChI=1S/C16H31FO2S/c1-13(2)11-15(16(18)19-12-14(3)4)20-10-8-6-5-7-9-17/h13-15H,5-12H2,1-4H3
InChIKeyHINJSHREBJFXQU-UHFFFAOYSA-N
XLogP4.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.49
LogP ≤ 54.86
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)-4-methylpentanoate?
The IUPAC name of 2-methylpropyl 2-(6-fluorohexylsulfanyl)-4-methylpentanoate (CID 87339689) is 2-methylpropyl 2-(6-fluorohexylsulfanyl)-4-methylpentanoate.
What is the SMILES notation for 2-methylpropyl 2-(6-fluorohexylsulfanyl)-4-methylpentanoate?
The canonical SMILES for 2-methylpropyl 2-(6-fluorohexylsulfanyl)-4-methylpentanoate is CC(C)COC(=O)C(CC(C)C)SCCCCCCF.
What is the InChIKey of 2-methylpropyl 2-(6-fluorohexylsulfanyl)-4-methylpentanoate?
The InChIKey is HINJSHREBJFXQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31FO2S/c1-13(2)11-15(16(18)19-12-14(3)4)20-10-8-6-5-7-9-17/h13-15H,5-12H2,1-4H3.
What are the key properties of 2-methylpropyl 2-(6-fluorohexylsulfanyl)-4-methylpentanoate?
2-methylpropyl 2-(6-fluorohexylsulfanyl)-4-methylpentanoate has a molecular weight of 306.49 g/mol, XLogP of 4.86, 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)-4-methylpentanoate is sourced from PubChem (CID 87339689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).