methyl 2-(5,5-difluorohexylsulfanyl)hexanoate

C13H24F2O2S — CID 87341372

IUPACmethyl 2-(5,5-difluorohexylsulfanyl)hexanoate
SMILESCCCCC(SCCCCC(C)(F)F)C(=O)OC
InChIInChI=1S/C13H24F2O2S/c1-4-5-8-11(12(16)17-3)18-10-7-6-9-13(2,14)15/h11H,4-10H2,1-3H3
InChIKeyHLBCAHTVULGUCI-UHFFFAOYSA-N
MW282.40 g/mol
LogP4.28
Rot. Bonds10

About methyl 2-(5,5-difluorohexylsulfanyl)hexanoate

methyl 2-(5,5-difluorohexylsulfanyl)hexanoate (PubChem CID 87341372) has the molecular formula C13H24F2O2S and a molecular weight of 282.40 g/mol. Its IUPAC name is methyl 2-(5,5-difluorohexylsulfanyl)hexanoate.

Molecular Properties

Compound Namemethyl 2-(5,5-difluorohexylsulfanyl)hexanoate
PubChem CID87341372
Molecular FormulaC13H24F2O2S
Molecular Weight282.40 g/mol
Exact Mass282.15
IUPAC Namemethyl 2-(5,5-difluorohexylsulfanyl)hexanoate
SMILESCCCCC(SCCCCC(C)(F)F)C(=O)OC
InChIInChI=1S/C13H24F2O2S/c1-4-5-8-11(12(16)17-3)18-10-7-6-9-13(2,14)15/h11H,4-10H2,1-3H3
InChIKeyHLBCAHTVULGUCI-UHFFFAOYSA-N
XLogP4.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.40
LogP ≤ 54.28
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

methyl 2-(5,5-difluorohexylsulfanyl)heptanoate
CID 87342247
methyl 2-(5,5,6,6,6-pentafluorohexylsulfanyl)heptanoate
CID 87340550
ethyl 2-(6,6-difluoroheptylsulfanyl)pentanoate
CID 87341093
methyl 2-(6,6-difluoroheptylsulfanyl)-4-methylpentanoate
CID 87340736
methyl 2-(7,7,7-trifluoroheptylsulfanyl)pentanoate
CID 87340963
propan-2-yl 2-(5,5-difluorohexylsulfanyl)pentanoate
CID 87340629
methyl 2-(4,4-difluoroheptylsulfanyl)heptanoate
CID 87340684
butyl 2-(4,4-difluoropentylsulfanyl)heptanoate
CID 87342264
ethyl 2-(6,6,6-trifluorohexylsulfanyl)hexanoate
CID 87339931
propan-2-yl 2-(5,5,5-trifluoropentylsulfanyl)hexanoate
CID 87342530
methyl 2-(6-fluorohexylsulfanyl)heptanoate
CID 87342235
ethyl 2-(4,4,4-trifluorobutylsulfanyl)hexanoate
CID 87342162

Frequently Asked Questions

What is the IUPAC name of methyl 2-(5,5-difluorohexylsulfanyl)hexanoate?
The IUPAC name of methyl 2-(5,5-difluorohexylsulfanyl)hexanoate (CID 87341372) is methyl 2-(5,5-difluorohexylsulfanyl)hexanoate.
What is the SMILES notation for methyl 2-(5,5-difluorohexylsulfanyl)hexanoate?
The canonical SMILES for methyl 2-(5,5-difluorohexylsulfanyl)hexanoate is CCCCC(SCCCCC(C)(F)F)C(=O)OC.
What is the InChIKey of methyl 2-(5,5-difluorohexylsulfanyl)hexanoate?
The InChIKey is HLBCAHTVULGUCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24F2O2S/c1-4-5-8-11(12(16)17-3)18-10-7-6-9-13(2,14)15/h11H,4-10H2,1-3H3.
What are the key properties of methyl 2-(5,5-difluorohexylsulfanyl)hexanoate?
methyl 2-(5,5-difluorohexylsulfanyl)hexanoate has a molecular weight of 282.40 g/mol, XLogP of 4.28, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5,5-difluorohexylsulfanyl)hexanoate is sourced from PubChem (CID 87341372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).