1-[6-(difluoromethoxy)hexoxysulfanyl]-4-methylbenzene;formic acid;2-methylpropan-2-amine

C19H33F2NO4S — CID 169119296

IUPAC1-[6-(difluoromethoxy)hexoxysulfanyl]-4-methylbenzene;formic acid;2-methylpropan-2-amine
SMILESCC(C)(C)N.Cc1ccc(SOCCCCCCOC(F)F)cc1.O=CO
InChIInChI=1S/C14H20F2O2S.C4H11N.CH2O2/c1-12-6-8-13(9-7-12)19-18-11-5-3-2-4-10-17-14(15)16;1-4(2,3)5;2-1-3/h6-9,14H,2-5,10-11H2,1H3;5H2,1-3H3;1H,(H,2,3)
InChIKeyVPBBWNUMILQLTM-UHFFFAOYSA-N
MW409.54 g/mol
LogP5.26
Rot. Bonds10

About 1-[6-(difluoromethoxy)hexoxysulfanyl]-4-methylbenzene;formic acid;2-methylpropan-2-amine

1-[6-(difluoromethoxy)hexoxysulfanyl]-4-methylbenzene;formic acid;2-methylpropan-2-amine (PubChem CID 169119296) has the molecular formula C19H33F2NO4S and a molecular weight of 409.54 g/mol. Its IUPAC name is 1-[6-(difluoromethoxy)hexoxysulfanyl]-4-methylbenzene;formic acid;2-methylpropan-2-amine.

Molecular Properties

Compound Name1-[6-(difluoromethoxy)hexoxysulfanyl]-4-methylbenzene;formic acid;2-methylpropan-2-amine
PubChem CID169119296
Molecular FormulaC19H33F2NO4S
Molecular Weight409.54 g/mol
Exact Mass409.21
IUPAC Name1-[6-(difluoromethoxy)hexoxysulfanyl]-4-methylbenzene;formic acid;2-methylpropan-2-amine
SMILESCC(C)(C)N.Cc1ccc(SOCCCCCCOC(F)F)cc1.O=CO
InChIInChI=1S/C14H20F2O2S.C4H11N.CH2O2/c1-12-6-8-13(9-7-12)19-18-11-5-3-2-4-10-17-14(15)16;1-4(2,3)5;2-1-3/h6-9,14H,2-5,10-11H2,1H3;5H2,1-3H3;1H,(H,2,3)
InChIKeyVPBBWNUMILQLTM-UHFFFAOYSA-N
XLogP5.26
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.54
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(difluoromethoxy)hexoxysulfanyl]-4-methylbenzene;formic acid;2-methylpropan-2-amine?
The IUPAC name of 1-[6-(difluoromethoxy)hexoxysulfanyl]-4-methylbenzene;formic acid;2-methylpropan-2-amine (CID 169119296) is 1-[6-(difluoromethoxy)hexoxysulfanyl]-4-methylbenzene;formic acid;2-methylpropan-2-amine.
What is the SMILES notation for 1-[6-(difluoromethoxy)hexoxysulfanyl]-4-methylbenzene;formic acid;2-methylpropan-2-amine?
The canonical SMILES for 1-[6-(difluoromethoxy)hexoxysulfanyl]-4-methylbenzene;formic acid;2-methylpropan-2-amine is CC(C)(C)N.Cc1ccc(SOCCCCCCOC(F)F)cc1.O=CO.
What is the InChIKey of 1-[6-(difluoromethoxy)hexoxysulfanyl]-4-methylbenzene;formic acid;2-methylpropan-2-amine?
The InChIKey is VPBBWNUMILQLTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F2O2S.C4H11N.CH2O2/c1-12-6-8-13(9-7-12)19-18-11-5-3-2-4-10-17-14(15)16;1-4(2,3)5;2-1-3/h6-9,14H,2-5,10-11H2,1H3;5H2,1-3H3;1H,(H,2,3).
What are the key properties of 1-[6-(difluoromethoxy)hexoxysulfanyl]-4-methylbenzene;formic acid;2-methylpropan-2-amine?
1-[6-(difluoromethoxy)hexoxysulfanyl]-4-methylbenzene;formic acid;2-methylpropan-2-amine has a molecular weight of 409.54 g/mol, XLogP of 5.26, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(difluoromethoxy)hexoxysulfanyl]-4-methylbenzene;formic acid;2-methylpropan-2-amine is sourced from PubChem (CID 169119296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).