N-[(3Z,5Z)-6-ethylsulfanyl-7-methylnona-1,3,5-trien-5-yl]methanimine

C13H21NS — CID 167245828

IUPACN-[(3Z,5Z)-6-ethylsulfanyl-7-methylnona-1,3,5-trien-5-yl]methanimine
SMILESC=C/C=C\C(N=C)=C(\SCC)C(C)CC
InChIInChI=1S/C13H21NS/c1-6-9-10-12(14-5)13(15-8-3)11(4)7-2/h6,9-11H,1,5,7-8H2,2-4H3/b10-9-,13-12-
InChIKeyFGLZKDZMXODJKY-UTJQPWESSA-N
MW223.38 g/mol
LogP4.44
Rot. Bonds7

About N-[(3Z,5Z)-6-ethylsulfanyl-7-methylnona-1,3,5-trien-5-yl]methanimine

N-[(3Z,5Z)-6-ethylsulfanyl-7-methylnona-1,3,5-trien-5-yl]methanimine (PubChem CID 167245828) has the molecular formula C13H21NS and a molecular weight of 223.38 g/mol. Its IUPAC name is N-[(3Z,5Z)-6-ethylsulfanyl-7-methylnona-1,3,5-trien-5-yl]methanimine.

Molecular Properties

Compound NameN-[(3Z,5Z)-6-ethylsulfanyl-7-methylnona-1,3,5-trien-5-yl]methanimine
PubChem CID167245828
Molecular FormulaC13H21NS
Molecular Weight223.38 g/mol
Exact Mass223.14
IUPAC NameN-[(3Z,5Z)-6-ethylsulfanyl-7-methylnona-1,3,5-trien-5-yl]methanimine
SMILESC=C/C=C\C(N=C)=C(\SCC)C(C)CC
InChIInChI=1S/C13H21NS/c1-6-9-10-12(14-5)13(15-8-3)11(4)7-2/h6,9-11H,1,5,7-8H2,2-4H3/b10-9-,13-12-
InChIKeyFGLZKDZMXODJKY-UTJQPWESSA-N
XLogP4.44
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.38
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3Z,5Z)-6-ethylsulfanyl-7-methylnona-1,3,5-trien-5-yl]methanimine?
The IUPAC name of N-[(3Z,5Z)-6-ethylsulfanyl-7-methylnona-1,3,5-trien-5-yl]methanimine (CID 167245828) is N-[(3Z,5Z)-6-ethylsulfanyl-7-methylnona-1,3,5-trien-5-yl]methanimine.
What is the SMILES notation for N-[(3Z,5Z)-6-ethylsulfanyl-7-methylnona-1,3,5-trien-5-yl]methanimine?
The canonical SMILES for N-[(3Z,5Z)-6-ethylsulfanyl-7-methylnona-1,3,5-trien-5-yl]methanimine is C=C/C=C\C(N=C)=C(\SCC)C(C)CC.
What is the InChIKey of N-[(3Z,5Z)-6-ethylsulfanyl-7-methylnona-1,3,5-trien-5-yl]methanimine?
The InChIKey is FGLZKDZMXODJKY-UTJQPWESSA-N. The full InChI is InChI=1S/C13H21NS/c1-6-9-10-12(14-5)13(15-8-3)11(4)7-2/h6,9-11H,1,5,7-8H2,2-4H3/b10-9-,13-12-.
What are the key properties of N-[(3Z,5Z)-6-ethylsulfanyl-7-methylnona-1,3,5-trien-5-yl]methanimine?
N-[(3Z,5Z)-6-ethylsulfanyl-7-methylnona-1,3,5-trien-5-yl]methanimine has a molecular weight of 223.38 g/mol, XLogP of 4.44, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3Z,5Z)-6-ethylsulfanyl-7-methylnona-1,3,5-trien-5-yl]methanimine is sourced from PubChem (CID 167245828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).