2-(6,6-difluoroheptylsulfanyl)butyl butanoate

C15H28F2O2S — CID 174648374

IUPAC2-(6,6-difluoroheptylsulfanyl)butyl butanoate
SMILESCCCC(=O)OCC(CC)SCCCCCC(C)(F)F
InChIInChI=1S/C15H28F2O2S/c1-4-9-14(18)19-12-13(5-2)20-11-8-6-7-10-15(3,16)17/h13H,4-12H2,1-3H3
InChIKeyIFNPISORXBSRIF-UHFFFAOYSA-N
MW310.45 g/mol
LogP5.06
Rot. Bonds12

About 2-(6,6-difluoroheptylsulfanyl)butyl butanoate

2-(6,6-difluoroheptylsulfanyl)butyl butanoate (PubChem CID 174648374) has the molecular formula C15H28F2O2S and a molecular weight of 310.45 g/mol. Its IUPAC name is 2-(6,6-difluoroheptylsulfanyl)butyl butanoate.

Molecular Properties

Compound Name2-(6,6-difluoroheptylsulfanyl)butyl butanoate
PubChem CID174648374
Molecular FormulaC15H28F2O2S
Molecular Weight310.45 g/mol
Exact Mass310.18
IUPAC Name2-(6,6-difluoroheptylsulfanyl)butyl butanoate
SMILESCCCC(=O)OCC(CC)SCCCCCC(C)(F)F
InChIInChI=1S/C15H28F2O2S/c1-4-9-14(18)19-12-13(5-2)20-11-8-6-7-10-15(3,16)17/h13H,4-12H2,1-3H3
InChIKeyIFNPISORXBSRIF-UHFFFAOYSA-N
XLogP5.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.45
LogP ≤ 55.06
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-(3,3,3-trifluoropropylsulfanyl)butyl butanoate
CID 174660163
2-(4,4,4-trifluorobutylsulfanyl)butyl pentanoate
CID 174648552
ethyl 2-(6,6-difluoroheptylsulfanyl)pentanoate
CID 87341093
propyl 2-(6,6-difluoroheptylsulfanyl)propanoate
CID 87341127
methyl 2-(5,5-difluorohexylsulfanyl)hexanoate
CID 87341372
2-(5,5-difluorohexylsulfanyl)butanoic acid
CID 87341258
methyl 2-(5,5-difluorohexylsulfanyl)heptanoate
CID 87342247
propan-2-yl 2-(5,5-difluorohexylsulfanyl)pentanoate
CID 87340629
2-methylpropyl 2-(6,6-difluoroheptylsulfanyl)-4-methylpentanoate
CID 87340950
2,3-bis(hexyldisulfanyl)propyl 4,4-dimethylpentanoate
CID 176740466
methyl 2-(6,6-difluoroheptylsulfanyl)-4-methylpentanoate
CID 87340736
2-(4,4,4-trifluorobutylsulfanyl)propyl pentanoate
CID 174648418

Frequently Asked Questions

What is the IUPAC name of 2-(6,6-difluoroheptylsulfanyl)butyl butanoate?
The IUPAC name of 2-(6,6-difluoroheptylsulfanyl)butyl butanoate (CID 174648374) is 2-(6,6-difluoroheptylsulfanyl)butyl butanoate.
What is the SMILES notation for 2-(6,6-difluoroheptylsulfanyl)butyl butanoate?
The canonical SMILES for 2-(6,6-difluoroheptylsulfanyl)butyl butanoate is CCCC(=O)OCC(CC)SCCCCCC(C)(F)F.
What is the InChIKey of 2-(6,6-difluoroheptylsulfanyl)butyl butanoate?
The InChIKey is IFNPISORXBSRIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28F2O2S/c1-4-9-14(18)19-12-13(5-2)20-11-8-6-7-10-15(3,16)17/h13H,4-12H2,1-3H3.
What are the key properties of 2-(6,6-difluoroheptylsulfanyl)butyl butanoate?
2-(6,6-difluoroheptylsulfanyl)butyl butanoate has a molecular weight of 310.45 g/mol, XLogP of 5.06, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,6-difluoroheptylsulfanyl)butyl butanoate is sourced from PubChem (CID 174648374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).