2-methylpropyl 2-(4-fluoroheptylsulfanyl)heptanoate

C18H35FO2S — CID 87339977

IUPAC2-methylpropyl 2-(4-fluoroheptylsulfanyl)heptanoate
SMILESCCCCCC(SCCCC(F)CCC)C(=O)OCC(C)C
InChIInChI=1S/C18H35FO2S/c1-5-7-8-12-17(18(20)21-14-15(3)4)22-13-9-11-16(19)10-6-2/h15-17H,5-14H2,1-4H3
InChIKeyIIXGGYVGQJIZCK-UHFFFAOYSA-N
MW334.54 g/mol
LogP5.79
Rot. Bonds14

About 2-methylpropyl 2-(4-fluoroheptylsulfanyl)heptanoate

2-methylpropyl 2-(4-fluoroheptylsulfanyl)heptanoate (PubChem CID 87339977) has the molecular formula C18H35FO2S and a molecular weight of 334.54 g/mol. Its IUPAC name is 2-methylpropyl 2-(4-fluoroheptylsulfanyl)heptanoate.

Molecular Properties

Compound Name2-methylpropyl 2-(4-fluoroheptylsulfanyl)heptanoate
PubChem CID87339977
Molecular FormulaC18H35FO2S
Molecular Weight334.54 g/mol
Exact Mass334.23
IUPAC Name2-methylpropyl 2-(4-fluoroheptylsulfanyl)heptanoate
SMILESCCCCCC(SCCCC(F)CCC)C(=O)OCC(C)C
InChIInChI=1S/C18H35FO2S/c1-5-7-8-12-17(18(20)21-14-15(3)4)22-13-9-11-16(19)10-6-2/h15-17H,5-14H2,1-4H3
InChIKeyIIXGGYVGQJIZCK-UHFFFAOYSA-N
XLogP5.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.54
LogP ≤ 55.79
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-(4-fluoroheptylsulfanyl)heptanoate?
The IUPAC name of 2-methylpropyl 2-(4-fluoroheptylsulfanyl)heptanoate (CID 87339977) is 2-methylpropyl 2-(4-fluoroheptylsulfanyl)heptanoate.
What is the SMILES notation for 2-methylpropyl 2-(4-fluoroheptylsulfanyl)heptanoate?
The canonical SMILES for 2-methylpropyl 2-(4-fluoroheptylsulfanyl)heptanoate is CCCCCC(SCCCC(F)CCC)C(=O)OCC(C)C.
What is the InChIKey of 2-methylpropyl 2-(4-fluoroheptylsulfanyl)heptanoate?
The InChIKey is IIXGGYVGQJIZCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35FO2S/c1-5-7-8-12-17(18(20)21-14-15(3)4)22-13-9-11-16(19)10-6-2/h15-17H,5-14H2,1-4H3.
What are the key properties of 2-methylpropyl 2-(4-fluoroheptylsulfanyl)heptanoate?
2-methylpropyl 2-(4-fluoroheptylsulfanyl)heptanoate has a molecular weight of 334.54 g/mol, XLogP of 5.79, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-(4-fluoroheptylsulfanyl)heptanoate is sourced from PubChem (CID 87339977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).