ethyl 2-(6,6-difluoroheptylsulfanyl)pentanoate

C14H26F2O2S — CID 87341093

IUPACethyl 2-(6,6-difluoroheptylsulfanyl)pentanoate
SMILESCCCC(SCCCCCC(C)(F)F)C(=O)OCC
InChIInChI=1S/C14H26F2O2S/c1-4-9-12(13(17)18-5-2)19-11-8-6-7-10-14(3,15)16/h12H,4-11H2,1-3H3
InChIKeyGNLBYWDRLHIMRG-UHFFFAOYSA-N
MW296.42 g/mol
LogP4.67
Rot. Bonds11

About ethyl 2-(6,6-difluoroheptylsulfanyl)pentanoate

ethyl 2-(6,6-difluoroheptylsulfanyl)pentanoate (PubChem CID 87341093) has the molecular formula C14H26F2O2S and a molecular weight of 296.42 g/mol. Its IUPAC name is ethyl 2-(6,6-difluoroheptylsulfanyl)pentanoate.

Molecular Properties

Compound Nameethyl 2-(6,6-difluoroheptylsulfanyl)pentanoate
PubChem CID87341093
Molecular FormulaC14H26F2O2S
Molecular Weight296.42 g/mol
Exact Mass296.16
IUPAC Nameethyl 2-(6,6-difluoroheptylsulfanyl)pentanoate
SMILESCCCC(SCCCCCC(C)(F)F)C(=O)OCC
InChIInChI=1S/C14H26F2O2S/c1-4-9-12(13(17)18-5-2)19-11-8-6-7-10-14(3,15)16/h12H,4-11H2,1-3H3
InChIKeyGNLBYWDRLHIMRG-UHFFFAOYSA-N
XLogP4.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.42
LogP ≤ 54.67
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

propan-2-yl 2-(5,5-difluorohexylsulfanyl)pentanoate
CID 87340629
ethyl 2-(6,6,6-trifluorohexylsulfanyl)hexanoate
CID 87339931
methyl 2-(5,5-difluorohexylsulfanyl)hexanoate
CID 87341372
methyl 2-(5,5-difluorohexylsulfanyl)heptanoate
CID 87342247
ethyl 2-(4,4-difluoroheptylsulfanyl)pentanoate
CID 87339665
methyl 2-(7,7,7-trifluoroheptylsulfanyl)pentanoate
CID 87340963
2-(4,4-difluoropentylsulfanyl)pentanoic acid
CID 87341853
butyl 2-(4,4-difluoropentylsulfanyl)heptanoate
CID 87342264
butyl 2-(5,5-difluoroheptylsulfanyl)pentanoate
CID 87341304
ethyl 2-(4,4,4-trifluorobutylsulfanyl)hexanoate
CID 87342162
propan-2-yl 2-(5,5,5-trifluoropentylsulfanyl)pentanoate
CID 87341125
ethyl 2-(3-aminopropylsulfanyl)pentanoate
CID 83038657

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(6,6-difluoroheptylsulfanyl)pentanoate?
The IUPAC name of ethyl 2-(6,6-difluoroheptylsulfanyl)pentanoate (CID 87341093) is ethyl 2-(6,6-difluoroheptylsulfanyl)pentanoate.
What is the SMILES notation for ethyl 2-(6,6-difluoroheptylsulfanyl)pentanoate?
The canonical SMILES for ethyl 2-(6,6-difluoroheptylsulfanyl)pentanoate is CCCC(SCCCCCC(C)(F)F)C(=O)OCC.
What is the InChIKey of ethyl 2-(6,6-difluoroheptylsulfanyl)pentanoate?
The InChIKey is GNLBYWDRLHIMRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26F2O2S/c1-4-9-12(13(17)18-5-2)19-11-8-6-7-10-14(3,15)16/h12H,4-11H2,1-3H3.
What are the key properties of ethyl 2-(6,6-difluoroheptylsulfanyl)pentanoate?
ethyl 2-(6,6-difluoroheptylsulfanyl)pentanoate has a molecular weight of 296.42 g/mol, XLogP of 4.67, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(6,6-difluoroheptylsulfanyl)pentanoate is sourced from PubChem (CID 87341093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).