propyl 2-(4-fluoroheptylsulfanyl)-4-methylpentanoate

C16H31FO2S — CID 87341708

IUPACpropyl 2-(4-fluoroheptylsulfanyl)-4-methylpentanoate
SMILESCCCOC(=O)C(CC(C)C)SCCCC(F)CCC
InChIInChI=1S/C16H31FO2S/c1-5-8-14(17)9-7-11-20-15(12-13(3)4)16(18)19-10-6-2/h13-15H,5-12H2,1-4H3
InChIKeyHJPMFKVGJGUUFM-UHFFFAOYSA-N
MW306.49 g/mol
LogP5.01
Rot. Bonds12

About propyl 2-(4-fluoroheptylsulfanyl)-4-methylpentanoate

propyl 2-(4-fluoroheptylsulfanyl)-4-methylpentanoate (PubChem CID 87341708) has the molecular formula C16H31FO2S and a molecular weight of 306.49 g/mol. Its IUPAC name is propyl 2-(4-fluoroheptylsulfanyl)-4-methylpentanoate.

Molecular Properties

Compound Namepropyl 2-(4-fluoroheptylsulfanyl)-4-methylpentanoate
PubChem CID87341708
Molecular FormulaC16H31FO2S
Molecular Weight306.49 g/mol
Exact Mass306.20
IUPAC Namepropyl 2-(4-fluoroheptylsulfanyl)-4-methylpentanoate
SMILESCCCOC(=O)C(CC(C)C)SCCCC(F)CCC
InChIInChI=1S/C16H31FO2S/c1-5-8-14(17)9-7-11-20-15(12-13(3)4)16(18)19-10-6-2/h13-15H,5-12H2,1-4H3
InChIKeyHJPMFKVGJGUUFM-UHFFFAOYSA-N
XLogP5.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.49
LogP ≤ 55.01
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

ethyl 2-(4-fluoroheptylsulfanyl)-4-methylpentanoate
CID 87339930
propyl 2-(4-fluoroheptylsulfanyl)pentanoate
CID 87340130
propyl 2-(5-fluoropentylsulfanyl)-4-methylpentanoate
CID 87341836
2-methylpropyl 2-(4-fluorohexylsulfanyl)-4-methylpentanoate
CID 87341058
butyl 2-(4-fluorohexylsulfanyl)pentanoate
CID 87340178
propyl 4-methyl-2-(7,7,7-trifluoroheptylsulfanyl)pentanoate
CID 87340124
butyl 2-(4-fluorohexylsulfanyl)hexanoate
CID 87341682
butyl 2-(4-fluorohexylsulfanyl)heptanoate
CID 87340600
ethyl 2-(3-fluoropropylsulfanyl)-4-methylpentanoate
CID 87340848
tert-butyl 2-(4-fluoroheptylsulfanyl)hexanoate
CID 87340962
2-methylpropyl 2-(4-fluorohexylsulfanyl)hexanoate
CID 87341676
butyl 4-methyl-2-(4,4,5,5,5-pentafluoropentylsulfanyl)pentanoate
CID 87340032

Frequently Asked Questions

What is the IUPAC name of propyl 2-(4-fluoroheptylsulfanyl)-4-methylpentanoate?
The IUPAC name of propyl 2-(4-fluoroheptylsulfanyl)-4-methylpentanoate (CID 87341708) is propyl 2-(4-fluoroheptylsulfanyl)-4-methylpentanoate.
What is the SMILES notation for propyl 2-(4-fluoroheptylsulfanyl)-4-methylpentanoate?
The canonical SMILES for propyl 2-(4-fluoroheptylsulfanyl)-4-methylpentanoate is CCCOC(=O)C(CC(C)C)SCCCC(F)CCC.
What is the InChIKey of propyl 2-(4-fluoroheptylsulfanyl)-4-methylpentanoate?
The InChIKey is HJPMFKVGJGUUFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31FO2S/c1-5-8-14(17)9-7-11-20-15(12-13(3)4)16(18)19-10-6-2/h13-15H,5-12H2,1-4H3.
What are the key properties of propyl 2-(4-fluoroheptylsulfanyl)-4-methylpentanoate?
propyl 2-(4-fluoroheptylsulfanyl)-4-methylpentanoate has a molecular weight of 306.49 g/mol, XLogP of 5.01, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-(4-fluoroheptylsulfanyl)-4-methylpentanoate is sourced from PubChem (CID 87341708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).