N-[(3Z,5E)-2,7-dimethyl-6-methylsulfanylnona-3,5-dien-3-yl]methanimine

C13H23NS — CID 174251978

IUPACN-[(3Z,5E)-2,7-dimethyl-6-methylsulfanylnona-3,5-dien-3-yl]methanimine
SMILESC=N/C(=C\C=C(\SC)C(C)CC)C(C)C
InChIInChI=1S/C13H23NS/c1-7-11(4)13(15-6)9-8-12(14-5)10(2)3/h8-11H,5,7H2,1-4,6H3/b12-8-,13-9+
InChIKeyTYEFCVGZSFQTIH-QRBCZBMESA-N
MW225.40 g/mol
LogP4.52
Rot. Bonds6

About N-[(3Z,5E)-2,7-dimethyl-6-methylsulfanylnona-3,5-dien-3-yl]methanimine

N-[(3Z,5E)-2,7-dimethyl-6-methylsulfanylnona-3,5-dien-3-yl]methanimine (PubChem CID 174251978) has the molecular formula C13H23NS and a molecular weight of 225.40 g/mol. Its IUPAC name is N-[(3Z,5E)-2,7-dimethyl-6-methylsulfanylnona-3,5-dien-3-yl]methanimine.

Molecular Properties

Compound NameN-[(3Z,5E)-2,7-dimethyl-6-methylsulfanylnona-3,5-dien-3-yl]methanimine
PubChem CID174251978
Molecular FormulaC13H23NS
Molecular Weight225.40 g/mol
Exact Mass225.16
IUPAC NameN-[(3Z,5E)-2,7-dimethyl-6-methylsulfanylnona-3,5-dien-3-yl]methanimine
SMILESC=N/C(=C\C=C(\SC)C(C)CC)C(C)C
InChIInChI=1S/C13H23NS/c1-7-11(4)13(15-6)9-8-12(14-5)10(2)3/h8-11H,5,7H2,1-4,6H3/b12-8-,13-9+
InChIKeyTYEFCVGZSFQTIH-QRBCZBMESA-N
XLogP4.52
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.40
LogP ≤ 54.52
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,5E)-2,7-dimethyl-6-methylsulfanylnona-3,5-dien-3-yl]methanimine?
The IUPAC name of N-[(3Z,5E)-2,7-dimethyl-6-methylsulfanylnona-3,5-dien-3-yl]methanimine (CID 174251978) is N-[(3Z,5E)-2,7-dimethyl-6-methylsulfanylnona-3,5-dien-3-yl]methanimine.
What is the SMILES notation for N-[(3Z,5E)-2,7-dimethyl-6-methylsulfanylnona-3,5-dien-3-yl]methanimine?
The canonical SMILES for N-[(3Z,5E)-2,7-dimethyl-6-methylsulfanylnona-3,5-dien-3-yl]methanimine is C=N/C(=C\C=C(\SC)C(C)CC)C(C)C.
What is the InChIKey of N-[(3Z,5E)-2,7-dimethyl-6-methylsulfanylnona-3,5-dien-3-yl]methanimine?
The InChIKey is TYEFCVGZSFQTIH-QRBCZBMESA-N. The full InChI is InChI=1S/C13H23NS/c1-7-11(4)13(15-6)9-8-12(14-5)10(2)3/h8-11H,5,7H2,1-4,6H3/b12-8-,13-9+.
What are the key properties of N-[(3Z,5E)-2,7-dimethyl-6-methylsulfanylnona-3,5-dien-3-yl]methanimine?
N-[(3Z,5E)-2,7-dimethyl-6-methylsulfanylnona-3,5-dien-3-yl]methanimine has a molecular weight of 225.40 g/mol, XLogP of 4.52, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3Z,5E)-2,7-dimethyl-6-methylsulfanylnona-3,5-dien-3-yl]methanimine is sourced from PubChem (CID 174251978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).