2-methylpropyl 2-(4-fluorobutylsulfanyl)heptanoate

C15H29FO2S — CID 87339892

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

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

2-methylpropyl 2-(4-fluorobutylsulfanyl)heptanoate (PubChem CID 87339892) has the molecular formula C15H29FO2S and a molecular weight of 292.46 g/mol. Its IUPAC name is 2-methylpropyl 2-(4-fluorobutylsulfanyl)heptanoate.

Molecular Properties

Compound Name2-methylpropyl 2-(4-fluorobutylsulfanyl)heptanoate
PubChem CID87339892
Molecular FormulaC15H29FO2S
Molecular Weight292.46 g/mol
Exact Mass292.19
IUPAC Name2-methylpropyl 2-(4-fluorobutylsulfanyl)heptanoate
SMILESCCCCCC(SCCCCF)C(=O)OCC(C)C
InChIInChI=1S/C15H29FO2S/c1-4-5-6-9-14(19-11-8-7-10-16)15(17)18-12-13(2)3/h13-14H,4-12H2,1-3H3
InChIKeyFQVMNEBSRARGGH-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-(4-fluorobutylsulfanyl)heptanoate?
The IUPAC name of 2-methylpropyl 2-(4-fluorobutylsulfanyl)heptanoate (CID 87339892) is 2-methylpropyl 2-(4-fluorobutylsulfanyl)heptanoate.
What is the SMILES notation for 2-methylpropyl 2-(4-fluorobutylsulfanyl)heptanoate?
The canonical SMILES for 2-methylpropyl 2-(4-fluorobutylsulfanyl)heptanoate is CCCCCC(SCCCCF)C(=O)OCC(C)C.
What is the InChIKey of 2-methylpropyl 2-(4-fluorobutylsulfanyl)heptanoate?
The InChIKey is FQVMNEBSRARGGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29FO2S/c1-4-5-6-9-14(19-11-8-7-10-16)15(17)18-12-13(2)3/h13-14H,4-12H2,1-3H3.
What are the key properties of 2-methylpropyl 2-(4-fluorobutylsulfanyl)heptanoate?
2-methylpropyl 2-(4-fluorobutylsulfanyl)heptanoate 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-(4-fluorobutylsulfanyl)heptanoate is sourced from PubChem (CID 87339892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).