ethane;N-[2-ethylsulfanyl-6-(trifluoromethyl)phenyl]methanimine;2-methylpropane

C16H26F3NS — CID 142320326

IUPACethane;N-[2-ethylsulfanyl-6-(trifluoromethyl)phenyl]methanimine;2-methylpropane
SMILESC=Nc1c(SCC)cccc1C(F)(F)F.CC.CC(C)C
InChIInChI=1S/C10H10F3NS.C4H10.C2H6/c1-3-15-8-6-4-5-7(9(8)14-2)10(11,12)13;1-4(2)3;1-2/h4-6H,2-3H2,1H3;4H,1-3H3;1-2H3
InChIKeySAFHVXKSFRTFEA-UHFFFAOYSA-N
MW321.45 g/mol
LogP6.84
Rot. Bonds3

About ethane;N-[2-ethylsulfanyl-6-(trifluoromethyl)phenyl]methanimine;2-methylpropane

ethane;N-[2-ethylsulfanyl-6-(trifluoromethyl)phenyl]methanimine;2-methylpropane (PubChem CID 142320326) has the molecular formula C16H26F3NS and a molecular weight of 321.45 g/mol. Its IUPAC name is ethane;N-[2-ethylsulfanyl-6-(trifluoromethyl)phenyl]methanimine;2-methylpropane.

Molecular Properties

Compound Nameethane;N-[2-ethylsulfanyl-6-(trifluoromethyl)phenyl]methanimine;2-methylpropane
PubChem CID142320326
Molecular FormulaC16H26F3NS
Molecular Weight321.45 g/mol
Exact Mass321.17
IUPAC Nameethane;N-[2-ethylsulfanyl-6-(trifluoromethyl)phenyl]methanimine;2-methylpropane
SMILESC=Nc1c(SCC)cccc1C(F)(F)F.CC.CC(C)C
InChIInChI=1S/C10H10F3NS.C4H10.C2H6/c1-3-15-8-6-4-5-7(9(8)14-2)10(11,12)13;1-4(2)3;1-2/h4-6H,2-3H2,1H3;4H,1-3H3;1-2H3
InChIKeySAFHVXKSFRTFEA-UHFFFAOYSA-N
XLogP6.84
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.45
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;N-[2-ethylsulfanyl-6-(trifluoromethyl)phenyl]methanimine;2-methylpropane?
The IUPAC name of ethane;N-[2-ethylsulfanyl-6-(trifluoromethyl)phenyl]methanimine;2-methylpropane (CID 142320326) is ethane;N-[2-ethylsulfanyl-6-(trifluoromethyl)phenyl]methanimine;2-methylpropane.
What is the SMILES notation for ethane;N-[2-ethylsulfanyl-6-(trifluoromethyl)phenyl]methanimine;2-methylpropane?
The canonical SMILES for ethane;N-[2-ethylsulfanyl-6-(trifluoromethyl)phenyl]methanimine;2-methylpropane is C=Nc1c(SCC)cccc1C(F)(F)F.CC.CC(C)C.
What is the InChIKey of ethane;N-[2-ethylsulfanyl-6-(trifluoromethyl)phenyl]methanimine;2-methylpropane?
The InChIKey is SAFHVXKSFRTFEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3NS.C4H10.C2H6/c1-3-15-8-6-4-5-7(9(8)14-2)10(11,12)13;1-4(2)3;1-2/h4-6H,2-3H2,1H3;4H,1-3H3;1-2H3.
What are the key properties of ethane;N-[2-ethylsulfanyl-6-(trifluoromethyl)phenyl]methanimine;2-methylpropane?
ethane;N-[2-ethylsulfanyl-6-(trifluoromethyl)phenyl]methanimine;2-methylpropane has a molecular weight of 321.45 g/mol, XLogP of 6.84, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[2-ethylsulfanyl-6-(trifluoromethyl)phenyl]methanimine;2-methylpropane is sourced from PubChem (CID 142320326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).