2-methylpropyl 2-(6-fluorohexylsulfanyl)heptanoate

C17H33FO2S — CID 87339952

IUPAC2-methylpropyl 2-(6-fluorohexylsulfanyl)heptanoate
SMILESCCCCCC(SCCCCCCF)C(=O)OCC(C)C
InChIInChI=1S/C17H33FO2S/c1-4-5-8-11-16(17(19)20-14-15(2)3)21-13-10-7-6-9-12-18/h15-16H,4-14H2,1-3H3
InChIKeyBUUFUKWSPKNXPX-UHFFFAOYSA-N
MW320.51 g/mol
LogP5.40
Rot. Bonds14

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

2-methylpropyl 2-(6-fluorohexylsulfanyl)heptanoate (PubChem CID 87339952) has the molecular formula C17H33FO2S and a molecular weight of 320.51 g/mol. Its IUPAC name is 2-methylpropyl 2-(6-fluorohexylsulfanyl)heptanoate.

Molecular Properties

Compound Name2-methylpropyl 2-(6-fluorohexylsulfanyl)heptanoate
PubChem CID87339952
Molecular FormulaC17H33FO2S
Molecular Weight320.51 g/mol
Exact Mass320.22
IUPAC Name2-methylpropyl 2-(6-fluorohexylsulfanyl)heptanoate
SMILESCCCCCC(SCCCCCCF)C(=O)OCC(C)C
InChIInChI=1S/C17H33FO2S/c1-4-5-8-11-16(17(19)20-14-15(2)3)21-13-10-7-6-9-12-18/h15-16H,4-14H2,1-3H3
InChIKeyBUUFUKWSPKNXPX-UHFFFAOYSA-N
XLogP5.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.51
LogP ≤ 55.40
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)heptanoate?
The IUPAC name of 2-methylpropyl 2-(6-fluorohexylsulfanyl)heptanoate (CID 87339952) is 2-methylpropyl 2-(6-fluorohexylsulfanyl)heptanoate.
What is the SMILES notation for 2-methylpropyl 2-(6-fluorohexylsulfanyl)heptanoate?
The canonical SMILES for 2-methylpropyl 2-(6-fluorohexylsulfanyl)heptanoate is CCCCCC(SCCCCCCF)C(=O)OCC(C)C.
What is the InChIKey of 2-methylpropyl 2-(6-fluorohexylsulfanyl)heptanoate?
The InChIKey is BUUFUKWSPKNXPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33FO2S/c1-4-5-8-11-16(17(19)20-14-15(2)3)21-13-10-7-6-9-12-18/h15-16H,4-14H2,1-3H3.
What are the key properties of 2-methylpropyl 2-(6-fluorohexylsulfanyl)heptanoate?
2-methylpropyl 2-(6-fluorohexylsulfanyl)heptanoate has a molecular weight of 320.51 g/mol, XLogP of 5.40, 14 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)heptanoate is sourced from PubChem (CID 87339952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).