methyl 2-(6,6-difluoroheptylsulfanyl)-4-methylpentanoate

C14H26F2O2S — CID 87340736

IUPACmethyl 2-(6,6-difluoroheptylsulfanyl)-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)SCCCCCC(C)(F)F
InChIInChI=1S/C14H26F2O2S/c1-11(2)10-12(13(17)18-4)19-9-7-5-6-8-14(3,15)16/h11-12H,5-10H2,1-4H3
InChIKeyGSLGMZQNPUFAJU-UHFFFAOYSA-N
MW296.42 g/mol
LogP4.52
Rot. Bonds10

About methyl 2-(6,6-difluoroheptylsulfanyl)-4-methylpentanoate

methyl 2-(6,6-difluoroheptylsulfanyl)-4-methylpentanoate (PubChem CID 87340736) has the molecular formula C14H26F2O2S and a molecular weight of 296.42 g/mol. Its IUPAC name is methyl 2-(6,6-difluoroheptylsulfanyl)-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-(6,6-difluoroheptylsulfanyl)-4-methylpentanoate
PubChem CID87340736
Molecular FormulaC14H26F2O2S
Molecular Weight296.42 g/mol
Exact Mass296.16
IUPAC Namemethyl 2-(6,6-difluoroheptylsulfanyl)-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)SCCCCCC(C)(F)F
InChIInChI=1S/C14H26F2O2S/c1-11(2)10-12(13(17)18-4)19-9-7-5-6-8-14(3,15)16/h11-12H,5-10H2,1-4H3
InChIKeyGSLGMZQNPUFAJU-UHFFFAOYSA-N
XLogP4.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.42
LogP ≤ 54.52
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

2-methylpropyl 2-(6,6-difluoroheptylsulfanyl)-4-methylpentanoate
CID 87340950
methyl 2-(5,5-difluorohexylsulfanyl)hexanoate
CID 87341372
methyl 2-(5,5-difluorohexylsulfanyl)heptanoate
CID 87342247
ethyl 4-methyl-2-(6,6,7,7,7-pentafluoroheptylsulfanyl)pentanoate
CID 87340075
2-methylpropyl 4-methyl-2-(5,5,5-trifluoropentylsulfanyl)pentanoate
CID 87342302
propyl 4-methyl-2-(7,7,7-trifluoroheptylsulfanyl)pentanoate
CID 87340124
ethyl 2-(6,6-difluoroheptylsulfanyl)pentanoate
CID 87341093
methyl 2-(7,7,7-trifluoroheptylsulfanyl)pentanoate
CID 87340963
propan-2-yl 2-(5,5-difluorohexylsulfanyl)pentanoate
CID 87340629
2-(5,5-difluorohexylsulfanyl)-3-methylbutanoic acid
CID 87340152
propyl 2-(6,6-difluoroheptylsulfanyl)propanoate
CID 87341127
2-(5,5-difluorohexylsulfanyl)butanoic acid
CID 87341258

Frequently Asked Questions

What is the IUPAC name of methyl 2-(6,6-difluoroheptylsulfanyl)-4-methylpentanoate?
The IUPAC name of methyl 2-(6,6-difluoroheptylsulfanyl)-4-methylpentanoate (CID 87340736) is methyl 2-(6,6-difluoroheptylsulfanyl)-4-methylpentanoate.
What is the SMILES notation for methyl 2-(6,6-difluoroheptylsulfanyl)-4-methylpentanoate?
The canonical SMILES for methyl 2-(6,6-difluoroheptylsulfanyl)-4-methylpentanoate is COC(=O)C(CC(C)C)SCCCCCC(C)(F)F.
What is the InChIKey of methyl 2-(6,6-difluoroheptylsulfanyl)-4-methylpentanoate?
The InChIKey is GSLGMZQNPUFAJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26F2O2S/c1-11(2)10-12(13(17)18-4)19-9-7-5-6-8-14(3,15)16/h11-12H,5-10H2,1-4H3.
What are the key properties of methyl 2-(6,6-difluoroheptylsulfanyl)-4-methylpentanoate?
methyl 2-(6,6-difluoroheptylsulfanyl)-4-methylpentanoate has a molecular weight of 296.42 g/mol, XLogP of 4.52, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(6,6-difluoroheptylsulfanyl)-4-methylpentanoate is sourced from PubChem (CID 87340736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).