2-methylpropyl 2-(4-fluoropentylsulfanyl)hexanoate

C15H29FO2S — CID 87340412

IUPAC2-methylpropyl 2-(4-fluoropentylsulfanyl)hexanoate
SMILESCCCCC(SCCCC(C)F)C(=O)OCC(C)C
InChIInChI=1S/C15H29FO2S/c1-5-6-9-14(15(17)18-11-12(2)3)19-10-7-8-13(4)16/h12-14H,5-11H2,1-4H3
InChIKeyJJOKVJPZZBRJPG-UHFFFAOYSA-N
MW292.46 g/mol
LogP4.62
Rot. Bonds11

About 2-methylpropyl 2-(4-fluoropentylsulfanyl)hexanoate

2-methylpropyl 2-(4-fluoropentylsulfanyl)hexanoate (PubChem CID 87340412) has the molecular formula C15H29FO2S and a molecular weight of 292.46 g/mol. Its IUPAC name is 2-methylpropyl 2-(4-fluoropentylsulfanyl)hexanoate.

Molecular Properties

Compound Name2-methylpropyl 2-(4-fluoropentylsulfanyl)hexanoate
PubChem CID87340412
Molecular FormulaC15H29FO2S
Molecular Weight292.46 g/mol
Exact Mass292.19
IUPAC Name2-methylpropyl 2-(4-fluoropentylsulfanyl)hexanoate
SMILESCCCCC(SCCCC(C)F)C(=O)OCC(C)C
InChIInChI=1S/C15H29FO2S/c1-5-6-9-14(15(17)18-11-12(2)3)19-10-7-8-13(4)16/h12-14H,5-11H2,1-4H3
InChIKeyJJOKVJPZZBRJPG-UHFFFAOYSA-N
XLogP4.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
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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Related Compounds

2-methylpropyl 2-(4-fluorohexylsulfanyl)hexanoate
CID 87341676
2-methylpropyl 2-(6,6-difluorohexylsulfanyl)hexanoate
CID 87340108
2-methylpropyl 2-(6,6-difluorohexylsulfanyl)pentanoate
CID 87340823
2-methylpropyl 2-(4,4,4-trifluorobutylsulfanyl)hexanoate
CID 87342202
propan-2-yl 2-(4-fluoropentylsulfanyl)pentanoate
CID 87341735
2-methylpropyl 2-(4-fluoropentylsulfanyl)-3-methylbutanoate
CID 87340251
2-methylpropyl 2-(4,4,5,5,6,6,6-heptafluorohexylsulfanyl)hexanoate
CID 87342007
2-methylpropyl 2-(4-fluorohexylsulfanyl)-4-methylpentanoate
CID 87341058
2-methylpropyl 2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)hexanoate
CID 87340048
2-methylpropyl 2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)heptanoate
CID 87341942
butyl 2-(4-fluorohexylsulfanyl)hexanoate
CID 87341682
propyl 2-(4-fluoroheptylsulfanyl)pentanoate
CID 87340130

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-(4-fluoropentylsulfanyl)hexanoate?
The IUPAC name of 2-methylpropyl 2-(4-fluoropentylsulfanyl)hexanoate (CID 87340412) is 2-methylpropyl 2-(4-fluoropentylsulfanyl)hexanoate.
What is the SMILES notation for 2-methylpropyl 2-(4-fluoropentylsulfanyl)hexanoate?
The canonical SMILES for 2-methylpropyl 2-(4-fluoropentylsulfanyl)hexanoate is CCCCC(SCCCC(C)F)C(=O)OCC(C)C.
What is the InChIKey of 2-methylpropyl 2-(4-fluoropentylsulfanyl)hexanoate?
The InChIKey is JJOKVJPZZBRJPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29FO2S/c1-5-6-9-14(15(17)18-11-12(2)3)19-10-7-8-13(4)16/h12-14H,5-11H2,1-4H3.
What are the key properties of 2-methylpropyl 2-(4-fluoropentylsulfanyl)hexanoate?
2-methylpropyl 2-(4-fluoropentylsulfanyl)hexanoate has a molecular weight of 292.46 g/mol, XLogP of 4.62, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-(4-fluoropentylsulfanyl)hexanoate is sourced from PubChem (CID 87340412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).