2-methylpropyl 2-(5-fluoroheptylsulfanyl)hexanoate

C17H33FO2S — CID 87340028

IUPAC2-methylpropyl 2-(5-fluoroheptylsulfanyl)hexanoate
SMILESCCCCC(SCCCCC(F)CC)C(=O)OCC(C)C
InChIInChI=1S/C17H33FO2S/c1-5-7-11-16(17(19)20-13-14(3)4)21-12-9-8-10-15(18)6-2/h14-16H,5-13H2,1-4H3
InChIKeyIPMSGLULMNWVLC-UHFFFAOYSA-N
MW320.51 g/mol
LogP5.40
Rot. Bonds13

About 2-methylpropyl 2-(5-fluoroheptylsulfanyl)hexanoate

2-methylpropyl 2-(5-fluoroheptylsulfanyl)hexanoate (PubChem CID 87340028) has the molecular formula C17H33FO2S and a molecular weight of 320.51 g/mol. Its IUPAC name is 2-methylpropyl 2-(5-fluoroheptylsulfanyl)hexanoate.

Molecular Properties

Compound Name2-methylpropyl 2-(5-fluoroheptylsulfanyl)hexanoate
PubChem CID87340028
Molecular FormulaC17H33FO2S
Molecular Weight320.51 g/mol
Exact Mass320.22
IUPAC Name2-methylpropyl 2-(5-fluoroheptylsulfanyl)hexanoate
SMILESCCCCC(SCCCCC(F)CC)C(=O)OCC(C)C
InChIInChI=1S/C17H33FO2S/c1-5-7-11-16(17(19)20-13-14(3)4)21-12-9-8-10-15(18)6-2/h14-16H,5-13H2,1-4H3
InChIKeyIPMSGLULMNWVLC-UHFFFAOYSA-N
XLogP5.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
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-(5-fluoroheptylsulfanyl)hexanoate?
The IUPAC name of 2-methylpropyl 2-(5-fluoroheptylsulfanyl)hexanoate (CID 87340028) is 2-methylpropyl 2-(5-fluoroheptylsulfanyl)hexanoate.
What is the SMILES notation for 2-methylpropyl 2-(5-fluoroheptylsulfanyl)hexanoate?
The canonical SMILES for 2-methylpropyl 2-(5-fluoroheptylsulfanyl)hexanoate is CCCCC(SCCCCC(F)CC)C(=O)OCC(C)C.
What is the InChIKey of 2-methylpropyl 2-(5-fluoroheptylsulfanyl)hexanoate?
The InChIKey is IPMSGLULMNWVLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33FO2S/c1-5-7-11-16(17(19)20-13-14(3)4)21-12-9-8-10-15(18)6-2/h14-16H,5-13H2,1-4H3.
What are the key properties of 2-methylpropyl 2-(5-fluoroheptylsulfanyl)hexanoate?
2-methylpropyl 2-(5-fluoroheptylsulfanyl)hexanoate has a molecular weight of 320.51 g/mol, XLogP of 5.40, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-(5-fluoroheptylsulfanyl)hexanoate is sourced from PubChem (CID 87340028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).