butyl 2-(5-fluoropentylsulfanyl)hexanoate

C15H29FO2S — CID 87342064

IUPACbutyl 2-(5-fluoropentylsulfanyl)hexanoate
SMILESCCCCOC(=O)C(CCCC)SCCCCCF
InChIInChI=1S/C15H29FO2S/c1-3-5-10-14(15(17)18-12-6-4-2)19-13-9-7-8-11-16/h14H,3-13H2,1-2H3
InChIKeyUEWGHIDCNGMYCD-UHFFFAOYSA-N
MW292.46 g/mol
LogP4.76
Rot. Bonds13

About butyl 2-(5-fluoropentylsulfanyl)hexanoate

butyl 2-(5-fluoropentylsulfanyl)hexanoate (PubChem CID 87342064) has the molecular formula C15H29FO2S and a molecular weight of 292.46 g/mol. Its IUPAC name is butyl 2-(5-fluoropentylsulfanyl)hexanoate.

Molecular Properties

Compound Namebutyl 2-(5-fluoropentylsulfanyl)hexanoate
PubChem CID87342064
Molecular FormulaC15H29FO2S
Molecular Weight292.46 g/mol
Exact Mass292.19
IUPAC Namebutyl 2-(5-fluoropentylsulfanyl)hexanoate
SMILESCCCCOC(=O)C(CCCC)SCCCCCF
InChIInChI=1S/C15H29FO2S/c1-3-5-10-14(15(17)18-12-6-4-2)19-13-9-7-8-11-16/h14H,3-13H2,1-2H3
InChIKeyUEWGHIDCNGMYCD-UHFFFAOYSA-N
XLogP4.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.46
LogP ≤ 54.76
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

propyl 2-(6-fluorohexylsulfanyl)heptanoate
CID 87340214
butyl 2-(6,6-difluorohexylsulfanyl)hexanoate
CID 87341656
methyl 2-(6-fluorohexylsulfanyl)heptanoate
CID 87342235
propyl 2-(5-fluoropentylsulfanyl)-4-methylpentanoate
CID 87341836
propan-2-yl 2-(7-fluoroheptylsulfanyl)heptanoate
CID 87340301
butyl 2-(4,4,4-trifluorobutylsulfanyl)hexanoate
CID 87341496
butyl 2-(4-fluorohexylsulfanyl)hexanoate
CID 87341682
butyl 2-(7,7,7-trifluoroheptylsulfanyl)heptanoate
CID 87342113
butyl 2-(4-fluorohexylsulfanyl)heptanoate
CID 87340600
butyl 2-(4,4-difluoropentylsulfanyl)heptanoate
CID 87342264
propyl 2-(5-fluoropentylsulfanyl)propanoate
CID 87342265
ethyl 2-(6,6,6-trifluorohexylsulfanyl)hexanoate
CID 87339931

Frequently Asked Questions

What is the IUPAC name of butyl 2-(5-fluoropentylsulfanyl)hexanoate?
The IUPAC name of butyl 2-(5-fluoropentylsulfanyl)hexanoate (CID 87342064) is butyl 2-(5-fluoropentylsulfanyl)hexanoate.
What is the SMILES notation for butyl 2-(5-fluoropentylsulfanyl)hexanoate?
The canonical SMILES for butyl 2-(5-fluoropentylsulfanyl)hexanoate is CCCCOC(=O)C(CCCC)SCCCCCF.
What is the InChIKey of butyl 2-(5-fluoropentylsulfanyl)hexanoate?
The InChIKey is UEWGHIDCNGMYCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29FO2S/c1-3-5-10-14(15(17)18-12-6-4-2)19-13-9-7-8-11-16/h14H,3-13H2,1-2H3.
What are the key properties of butyl 2-(5-fluoropentylsulfanyl)hexanoate?
butyl 2-(5-fluoropentylsulfanyl)hexanoate has a molecular weight of 292.46 g/mol, XLogP of 4.76, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(5-fluoropentylsulfanyl)hexanoate is sourced from PubChem (CID 87342064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).