(3Z)-3-methylhexa-1,3,5-triene;N-[(1E)-1-methylsulfanylbuta-1,3-dienyl]methanimine

C13H19NS — CID 143164245

IUPAC(3Z)-3-methylhexa-1,3,5-triene;N-[(1E)-1-methylsulfanylbuta-1,3-dienyl]methanimine
SMILESC=C/C=C(/C)C=C.C=C/C=C(\N=C)SC
InChIInChI=1S/C7H10.C6H9NS/c1-4-6-7(3)5-2;1-4-5-6(7-2)8-3/h4-6H,1-2H2,3H3;4-5H,1-2H2,3H3/b7-6-;6-5+
InChIKeyGSUIINMOTGYRGZ-WDQQFLGVSA-N
MW221.37 g/mol
LogP4.38
Rot. Bonds5

About (3Z)-3-methylhexa-1,3,5-triene;N-[(1E)-1-methylsulfanylbuta-1,3-dienyl]methanimine

(3Z)-3-methylhexa-1,3,5-triene;N-[(1E)-1-methylsulfanylbuta-1,3-dienyl]methanimine (PubChem CID 143164245) has the molecular formula C13H19NS and a molecular weight of 221.37 g/mol. Its IUPAC name is (3Z)-3-methylhexa-1,3,5-triene;N-[(1E)-1-methylsulfanylbuta-1,3-dienyl]methanimine.

Molecular Properties

Compound Name(3Z)-3-methylhexa-1,3,5-triene;N-[(1E)-1-methylsulfanylbuta-1,3-dienyl]methanimine
PubChem CID143164245
Molecular FormulaC13H19NS
Molecular Weight221.37 g/mol
Exact Mass221.12
IUPAC Name(3Z)-3-methylhexa-1,3,5-triene;N-[(1E)-1-methylsulfanylbuta-1,3-dienyl]methanimine
SMILESC=C/C=C(/C)C=C.C=C/C=C(\N=C)SC
InChIInChI=1S/C7H10.C6H9NS/c1-4-6-7(3)5-2;1-4-5-6(7-2)8-3/h4-6H,1-2H2,3H3;4-5H,1-2H2,3H3/b7-6-;6-5+
InChIKeyGSUIINMOTGYRGZ-WDQQFLGVSA-N
XLogP4.38
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.37
LogP ≤ 54.38
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'}

Analyze (3Z)-3-methylhexa-1,3,5-triene;N-[(1E)-1-methylsulfanylbuta-1,3-dienyl]methanimine with MolForge

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Related Compounds

N-[(1E)-4-methyl-1-methylsulfanylpenta-1,3-dienyl]methanimine
CID 129046785
N-[1-[(2Z,4E)-4-ethylidene-6-methylhepta-2,5-dien-3-yl]sulfanylethenyl]methanimine
CID 139387044
N-[(1E,3Z)-1-methylsulfanylpenta-1,3-dienyl]methanimine
CID 142557503
ethane;N-[(1Z,3E)-3-methyl-2-methylsulfanylhexa-1,3,5-trienyl]methanimine
CID 142616343
ethane;N-[(1E)-1-ethylsulfanyl-2-methylbuta-1,3-dienyl]methanimine
CID 143298417

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-methylhexa-1,3,5-triene;N-[(1E)-1-methylsulfanylbuta-1,3-dienyl]methanimine?
The IUPAC name of (3Z)-3-methylhexa-1,3,5-triene;N-[(1E)-1-methylsulfanylbuta-1,3-dienyl]methanimine (CID 143164245) is (3Z)-3-methylhexa-1,3,5-triene;N-[(1E)-1-methylsulfanylbuta-1,3-dienyl]methanimine.
What is the SMILES notation for (3Z)-3-methylhexa-1,3,5-triene;N-[(1E)-1-methylsulfanylbuta-1,3-dienyl]methanimine?
The canonical SMILES for (3Z)-3-methylhexa-1,3,5-triene;N-[(1E)-1-methylsulfanylbuta-1,3-dienyl]methanimine is C=C/C=C(/C)C=C.C=C/C=C(\N=C)SC.
What is the InChIKey of (3Z)-3-methylhexa-1,3,5-triene;N-[(1E)-1-methylsulfanylbuta-1,3-dienyl]methanimine?
The InChIKey is GSUIINMOTGYRGZ-WDQQFLGVSA-N. The full InChI is InChI=1S/C7H10.C6H9NS/c1-4-6-7(3)5-2;1-4-5-6(7-2)8-3/h4-6H,1-2H2,3H3;4-5H,1-2H2,3H3/b7-6-;6-5+.
What are the key properties of (3Z)-3-methylhexa-1,3,5-triene;N-[(1E)-1-methylsulfanylbuta-1,3-dienyl]methanimine?
(3Z)-3-methylhexa-1,3,5-triene;N-[(1E)-1-methylsulfanylbuta-1,3-dienyl]methanimine has a molecular weight of 221.37 g/mol, XLogP of 4.38, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-methylhexa-1,3,5-triene;N-[(1E)-1-methylsulfanylbuta-1,3-dienyl]methanimine is sourced from PubChem (CID 143164245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).