propyl 2-(6-fluorohexylsulfanyl)heptanoate

C16H31FO2S — CID 87340214

IUPACpropyl 2-(6-fluorohexylsulfanyl)heptanoate
SMILESCCCCCC(SCCCCCCF)C(=O)OCCC
InChIInChI=1S/C16H31FO2S/c1-3-5-8-11-15(16(18)19-13-4-2)20-14-10-7-6-9-12-17/h15H,3-14H2,1-2H3
InChIKeyABXBZBLVNPREML-UHFFFAOYSA-N
MW306.49 g/mol
LogP5.15
Rot. Bonds14

About propyl 2-(6-fluorohexylsulfanyl)heptanoate

propyl 2-(6-fluorohexylsulfanyl)heptanoate (PubChem CID 87340214) has the molecular formula C16H31FO2S and a molecular weight of 306.49 g/mol. Its IUPAC name is propyl 2-(6-fluorohexylsulfanyl)heptanoate.

Molecular Properties

Compound Namepropyl 2-(6-fluorohexylsulfanyl)heptanoate
PubChem CID87340214
Molecular FormulaC16H31FO2S
Molecular Weight306.49 g/mol
Exact Mass306.20
IUPAC Namepropyl 2-(6-fluorohexylsulfanyl)heptanoate
SMILESCCCCCC(SCCCCCCF)C(=O)OCCC
InChIInChI=1S/C16H31FO2S/c1-3-5-8-11-15(16(18)19-13-4-2)20-14-10-7-6-9-12-17/h15H,3-14H2,1-2H3
InChIKeyABXBZBLVNPREML-UHFFFAOYSA-N
XLogP5.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.49
LogP ≤ 55.15
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-(5-fluoropentylsulfanyl)hexanoate
CID 87342064
methyl 2-(6-fluorohexylsulfanyl)heptanoate
CID 87342235
propyl 2-(5-fluoropentylsulfanyl)-4-methylpentanoate
CID 87341836
propan-2-yl 2-(7-fluoroheptylsulfanyl)heptanoate
CID 87340301
propyl 2-(7,7,7-trifluoroheptylsulfanyl)heptanoate
CID 87339916
butyl 2-(6,6-difluorohexylsulfanyl)hexanoate
CID 87341656
propyl 2-(5-fluoropentylsulfanyl)propanoate
CID 87342265
propyl 2-(4,4-difluorohexylsulfanyl)heptanoate
CID 87340814
butyl 2-(7,7,7-trifluoroheptylsulfanyl)heptanoate
CID 87342113
butyl 2-(4-fluorohexylsulfanyl)heptanoate
CID 87340600
ethyl 2-(5-fluoroheptylsulfanyl)heptanoate
CID 87340577
propyl 2-(4-fluoroheptylsulfanyl)pentanoate
CID 87340130

Frequently Asked Questions

What is the IUPAC name of propyl 2-(6-fluorohexylsulfanyl)heptanoate?
The IUPAC name of propyl 2-(6-fluorohexylsulfanyl)heptanoate (CID 87340214) is propyl 2-(6-fluorohexylsulfanyl)heptanoate.
What is the SMILES notation for propyl 2-(6-fluorohexylsulfanyl)heptanoate?
The canonical SMILES for propyl 2-(6-fluorohexylsulfanyl)heptanoate is CCCCCC(SCCCCCCF)C(=O)OCCC.
What is the InChIKey of propyl 2-(6-fluorohexylsulfanyl)heptanoate?
The InChIKey is ABXBZBLVNPREML-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31FO2S/c1-3-5-8-11-15(16(18)19-13-4-2)20-14-10-7-6-9-12-17/h15H,3-14H2,1-2H3.
What are the key properties of propyl 2-(6-fluorohexylsulfanyl)heptanoate?
propyl 2-(6-fluorohexylsulfanyl)heptanoate has a molecular weight of 306.49 g/mol, XLogP of 5.15, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-(6-fluorohexylsulfanyl)heptanoate is sourced from PubChem (CID 87340214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).