butyl 2-(4-fluorohexylsulfanyl)pentanoate

C15H29FO2S — CID 87340178

IUPACbutyl 2-(4-fluorohexylsulfanyl)pentanoate
SMILESCCCCOC(=O)C(CCC)SCCCC(F)CC
InChIInChI=1S/C15H29FO2S/c1-4-7-11-18-15(17)14(9-5-2)19-12-8-10-13(16)6-3/h13-14H,4-12H2,1-3H3
InChIKeyPALRLRGXWOSURW-UHFFFAOYSA-N
MW292.46 g/mol
LogP4.76
Rot. Bonds12

About butyl 2-(4-fluorohexylsulfanyl)pentanoate

butyl 2-(4-fluorohexylsulfanyl)pentanoate (PubChem CID 87340178) has the molecular formula C15H29FO2S and a molecular weight of 292.46 g/mol. Its IUPAC name is butyl 2-(4-fluorohexylsulfanyl)pentanoate.

Molecular Properties

Compound Namebutyl 2-(4-fluorohexylsulfanyl)pentanoate
PubChem CID87340178
Molecular FormulaC15H29FO2S
Molecular Weight292.46 g/mol
Exact Mass292.19
IUPAC Namebutyl 2-(4-fluorohexylsulfanyl)pentanoate
SMILESCCCCOC(=O)C(CCC)SCCCC(F)CC
InChIInChI=1S/C15H29FO2S/c1-4-7-11-18-15(17)14(9-5-2)19-12-8-10-13(16)6-3/h13-14H,4-12H2,1-3H3
InChIKeyPALRLRGXWOSURW-UHFFFAOYSA-N
XLogP4.76
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 ≤ 54.76
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

butyl 2-(4-fluorohexylsulfanyl)hexanoate
CID 87341682
butyl 2-(4-fluorohexylsulfanyl)heptanoate
CID 87340600
propyl 2-(4-fluoroheptylsulfanyl)pentanoate
CID 87340130
ethyl 2-(5-fluoroheptylsulfanyl)heptanoate
CID 87340577
2-methylpropyl 2-(4-fluorohexylsulfanyl)hexanoate
CID 87341676
propan-2-yl 2-(4-fluorohexylsulfanyl)heptanoate
CID 87339755
butyl 2-(6,6-difluorohexylsulfanyl)hexanoate
CID 87341656
propyl 2-(4-fluoroheptylsulfanyl)-4-methylpentanoate
CID 87341708
butyl 2-(4,4,5,5,5-pentafluoropentylsulfanyl)pentanoate
CID 87341290
butyl 2-(5,5-difluoroheptylsulfanyl)pentanoate
CID 87341304
2-methylpropyl 2-(4-fluorohexylsulfanyl)-4-methylpentanoate
CID 87341058
butyl 2-(5-fluoropentylsulfanyl)hexanoate
CID 87342064

Frequently Asked Questions

What is the IUPAC name of butyl 2-(4-fluorohexylsulfanyl)pentanoate?
The IUPAC name of butyl 2-(4-fluorohexylsulfanyl)pentanoate (CID 87340178) is butyl 2-(4-fluorohexylsulfanyl)pentanoate.
What is the SMILES notation for butyl 2-(4-fluorohexylsulfanyl)pentanoate?
The canonical SMILES for butyl 2-(4-fluorohexylsulfanyl)pentanoate is CCCCOC(=O)C(CCC)SCCCC(F)CC.
What is the InChIKey of butyl 2-(4-fluorohexylsulfanyl)pentanoate?
The InChIKey is PALRLRGXWOSURW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29FO2S/c1-4-7-11-18-15(17)14(9-5-2)19-12-8-10-13(16)6-3/h13-14H,4-12H2,1-3H3.
What are the key properties of butyl 2-(4-fluorohexylsulfanyl)pentanoate?
butyl 2-(4-fluorohexylsulfanyl)pentanoate has a molecular weight of 292.46 g/mol, XLogP of 4.76, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(4-fluorohexylsulfanyl)pentanoate is sourced from PubChem (CID 87340178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).