1-[5-(1-ethylsulfanylethyl)cyclohepta-1,4,6-trien-1-yl]-N-methylmethanimine

C13H19NS — CID 146642728

IUPAC1-[5-(1-ethylsulfanylethyl)cyclohepta-1,4,6-trien-1-yl]-N-methylmethanimine
SMILESCCSC(C)C1=CCC=C(/C=N/C)C=C1
InChIInChI=1S/C13H19NS/c1-4-15-11(2)13-7-5-6-12(8-9-13)10-14-3/h6-11H,4-5H2,1-3H3/b14-10+
InChIKeyOPNZXOREHZZECO-GXDHUFHOSA-N
MW221.37 g/mol
LogP3.64
Rot. Bonds4

About 1-[5-(1-ethylsulfanylethyl)cyclohepta-1,4,6-trien-1-yl]-N-methylmethanimine

1-[5-(1-ethylsulfanylethyl)cyclohepta-1,4,6-trien-1-yl]-N-methylmethanimine (PubChem CID 146642728) has the molecular formula C13H19NS and a molecular weight of 221.37 g/mol. Its IUPAC name is 1-[5-(1-ethylsulfanylethyl)cyclohepta-1,4,6-trien-1-yl]-N-methylmethanimine.

Molecular Properties

Compound Name1-[5-(1-ethylsulfanylethyl)cyclohepta-1,4,6-trien-1-yl]-N-methylmethanimine
PubChem CID146642728
Molecular FormulaC13H19NS
Molecular Weight221.37 g/mol
Exact Mass221.12
IUPAC Name1-[5-(1-ethylsulfanylethyl)cyclohepta-1,4,6-trien-1-yl]-N-methylmethanimine
SMILESCCSC(C)C1=CCC=C(/C=N/C)C=C1
InChIInChI=1S/C13H19NS/c1-4-15-11(2)13-7-5-6-12(8-9-13)10-14-3/h6-11H,4-5H2,1-3H3/b14-10+
InChIKeyOPNZXOREHZZECO-GXDHUFHOSA-N
XLogP3.64
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.37
LogP ≤ 53.64
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 1-[5-(1-ethylsulfanylethyl)cyclohepta-1,4,6-trien-1-yl]-N-methylmethanimine?
The IUPAC name of 1-[5-(1-ethylsulfanylethyl)cyclohepta-1,4,6-trien-1-yl]-N-methylmethanimine (CID 146642728) is 1-[5-(1-ethylsulfanylethyl)cyclohepta-1,4,6-trien-1-yl]-N-methylmethanimine.
What is the SMILES notation for 1-[5-(1-ethylsulfanylethyl)cyclohepta-1,4,6-trien-1-yl]-N-methylmethanimine?
The canonical SMILES for 1-[5-(1-ethylsulfanylethyl)cyclohepta-1,4,6-trien-1-yl]-N-methylmethanimine is CCSC(C)C1=CCC=C(/C=N/C)C=C1.
What is the InChIKey of 1-[5-(1-ethylsulfanylethyl)cyclohepta-1,4,6-trien-1-yl]-N-methylmethanimine?
The InChIKey is OPNZXOREHZZECO-GXDHUFHOSA-N. The full InChI is InChI=1S/C13H19NS/c1-4-15-11(2)13-7-5-6-12(8-9-13)10-14-3/h6-11H,4-5H2,1-3H3/b14-10+.
What are the key properties of 1-[5-(1-ethylsulfanylethyl)cyclohepta-1,4,6-trien-1-yl]-N-methylmethanimine?
1-[5-(1-ethylsulfanylethyl)cyclohepta-1,4,6-trien-1-yl]-N-methylmethanimine has a molecular weight of 221.37 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(1-ethylsulfanylethyl)cyclohepta-1,4,6-trien-1-yl]-N-methylmethanimine is sourced from PubChem (CID 146642728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).