ethyl 2-(5-fluoroheptylsulfanyl)heptanoate

C16H31FO2S — CID 87340577

IUPACethyl 2-(5-fluoroheptylsulfanyl)heptanoate
SMILESCCCCCC(SCCCCC(F)CC)C(=O)OCC
InChIInChI=1S/C16H31FO2S/c1-4-7-8-12-15(16(18)19-6-3)20-13-10-9-11-14(17)5-2/h14-15H,4-13H2,1-3H3
InChIKeyFNJSGOYOWYYQOO-UHFFFAOYSA-N
MW306.49 g/mol
LogP5.15
Rot. Bonds13

About ethyl 2-(5-fluoroheptylsulfanyl)heptanoate

ethyl 2-(5-fluoroheptylsulfanyl)heptanoate (PubChem CID 87340577) has the molecular formula C16H31FO2S and a molecular weight of 306.49 g/mol. Its IUPAC name is ethyl 2-(5-fluoroheptylsulfanyl)heptanoate.

Molecular Properties

Compound Nameethyl 2-(5-fluoroheptylsulfanyl)heptanoate
PubChem CID87340577
Molecular FormulaC16H31FO2S
Molecular Weight306.49 g/mol
Exact Mass306.20
IUPAC Nameethyl 2-(5-fluoroheptylsulfanyl)heptanoate
SMILESCCCCCC(SCCCCC(F)CC)C(=O)OCC
InChIInChI=1S/C16H31FO2S/c1-4-7-8-12-15(16(18)19-6-3)20-13-10-9-11-14(17)5-2/h14-15H,4-13H2,1-3H3
InChIKeyFNJSGOYOWYYQOO-UHFFFAOYSA-N
XLogP5.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
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-(4-fluorohexylsulfanyl)heptanoate
CID 87340600
propan-2-yl 2-(4-fluorohexylsulfanyl)heptanoate
CID 87339755
butyl 2-(4-fluorohexylsulfanyl)hexanoate
CID 87341682
2-methylpropyl 2-(4-fluorohexylsulfanyl)hexanoate
CID 87341676
butyl 2-(4-fluorohexylsulfanyl)pentanoate
CID 87340178
butyl 2-(6,6-difluorohexylsulfanyl)hexanoate
CID 87341656
ethyl 2-(4-fluoroheptylsulfanyl)-4-methylpentanoate
CID 87339930
ethyl 2-(6,6,6-trifluorohexylsulfanyl)hexanoate
CID 87339931
propyl 2-(6-fluorohexylsulfanyl)heptanoate
CID 87340214
tert-butyl 2-(4-fluoroheptylsulfanyl)heptanoate
CID 87340534
ethyl 2-(4,4,4-trifluorobutylsulfanyl)hexanoate
CID 87342162
2-methylpropyl 2-(4-fluorohexylsulfanyl)-4-methylpentanoate
CID 87341058

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-fluoroheptylsulfanyl)heptanoate?
The IUPAC name of ethyl 2-(5-fluoroheptylsulfanyl)heptanoate (CID 87340577) is ethyl 2-(5-fluoroheptylsulfanyl)heptanoate.
What is the SMILES notation for ethyl 2-(5-fluoroheptylsulfanyl)heptanoate?
The canonical SMILES for ethyl 2-(5-fluoroheptylsulfanyl)heptanoate is CCCCCC(SCCCCC(F)CC)C(=O)OCC.
What is the InChIKey of ethyl 2-(5-fluoroheptylsulfanyl)heptanoate?
The InChIKey is FNJSGOYOWYYQOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31FO2S/c1-4-7-8-12-15(16(18)19-6-3)20-13-10-9-11-14(17)5-2/h14-15H,4-13H2,1-3H3.
What are the key properties of ethyl 2-(5-fluoroheptylsulfanyl)heptanoate?
ethyl 2-(5-fluoroheptylsulfanyl)heptanoate has a molecular weight of 306.49 g/mol, XLogP of 5.15, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-fluoroheptylsulfanyl)heptanoate is sourced from PubChem (CID 87340577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).