butyl 2-(6,6-difluorohexylsulfanyl)hexanoate

C16H30F2O2S — CID 87341656

IUPACbutyl 2-(6,6-difluorohexylsulfanyl)hexanoate
SMILESCCCCOC(=O)C(CCCC)SCCCCCC(F)F
InChIInChI=1S/C16H30F2O2S/c1-3-5-10-14(16(19)20-12-6-4-2)21-13-9-7-8-11-15(17)18/h14-15H,3-13H2,1-2H3
InChIKeyGDAKJCZCWSMODA-UHFFFAOYSA-N
MW324.48 g/mol
LogP5.45
Rot. Bonds14

About butyl 2-(6,6-difluorohexylsulfanyl)hexanoate

butyl 2-(6,6-difluorohexylsulfanyl)hexanoate (PubChem CID 87341656) has the molecular formula C16H30F2O2S and a molecular weight of 324.48 g/mol. Its IUPAC name is butyl 2-(6,6-difluorohexylsulfanyl)hexanoate.

Molecular Properties

Compound Namebutyl 2-(6,6-difluorohexylsulfanyl)hexanoate
PubChem CID87341656
Molecular FormulaC16H30F2O2S
Molecular Weight324.48 g/mol
Exact Mass324.19
IUPAC Namebutyl 2-(6,6-difluorohexylsulfanyl)hexanoate
SMILESCCCCOC(=O)C(CCCC)SCCCCCC(F)F
InChIInChI=1S/C16H30F2O2S/c1-3-5-10-14(16(19)20-12-6-4-2)21-13-9-7-8-11-15(17)18/h14-15H,3-13H2,1-2H3
InChIKeyGDAKJCZCWSMODA-UHFFFAOYSA-N
XLogP5.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.48
LogP ≤ 55.45
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
2-methylpropyl 2-(6,6-difluorohexylsulfanyl)hexanoate
CID 87340108
butyl 2-(4-fluorohexylsulfanyl)hexanoate
CID 87341682
butyl 2-(7,7,7-trifluoroheptylsulfanyl)heptanoate
CID 87342113
butyl 2-(4-fluorohexylsulfanyl)heptanoate
CID 87340600
butyl 2-(4,4,4-trifluorobutylsulfanyl)hexanoate
CID 87341496
propyl 2-(6-fluorohexylsulfanyl)heptanoate
CID 87340214
2-methylpropyl 2-(6,6-difluorohexylsulfanyl)pentanoate
CID 87340823
butyl 2-(4,4-difluoropentylsulfanyl)heptanoate
CID 87342264
butyl 2-(4-fluorohexylsulfanyl)pentanoate
CID 87340178
propyl 2-(7,7,7-trifluoroheptylsulfanyl)heptanoate
CID 87339916
ethyl 2-(5-fluoroheptylsulfanyl)heptanoate
CID 87340577

Frequently Asked Questions

What is the IUPAC name of butyl 2-(6,6-difluorohexylsulfanyl)hexanoate?
The IUPAC name of butyl 2-(6,6-difluorohexylsulfanyl)hexanoate (CID 87341656) is butyl 2-(6,6-difluorohexylsulfanyl)hexanoate.
What is the SMILES notation for butyl 2-(6,6-difluorohexylsulfanyl)hexanoate?
The canonical SMILES for butyl 2-(6,6-difluorohexylsulfanyl)hexanoate is CCCCOC(=O)C(CCCC)SCCCCCC(F)F.
What is the InChIKey of butyl 2-(6,6-difluorohexylsulfanyl)hexanoate?
The InChIKey is GDAKJCZCWSMODA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30F2O2S/c1-3-5-10-14(16(19)20-12-6-4-2)21-13-9-7-8-11-15(17)18/h14-15H,3-13H2,1-2H3.
What are the key properties of butyl 2-(6,6-difluorohexylsulfanyl)hexanoate?
butyl 2-(6,6-difluorohexylsulfanyl)hexanoate has a molecular weight of 324.48 g/mol, XLogP of 5.45, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(6,6-difluorohexylsulfanyl)hexanoate is sourced from PubChem (CID 87341656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).