N-[(1Z,3E)-3-methyl-2-methylsulfanylhexa-1,3,5-trienyl]methanimine

C9H13NS — CID 142616344

IUPACN-[(1Z,3E)-3-methyl-2-methylsulfanylhexa-1,3,5-trienyl]methanimine
SMILESC=C/C=C(C)/C(=C/N=C)SC
InChIInChI=1S/C9H13NS/c1-5-6-8(2)9(11-4)7-10-3/h5-7H,1,3H2,2,4H3/b8-6+,9-7-
InChIKeyDBUQCYKVYPIXJF-FFELTBSMSA-N
MW167.28 g/mol
LogP3.02
Rot. Bonds4

About N-[(1Z,3E)-3-methyl-2-methylsulfanylhexa-1,3,5-trienyl]methanimine

N-[(1Z,3E)-3-methyl-2-methylsulfanylhexa-1,3,5-trienyl]methanimine (PubChem CID 142616344) has the molecular formula C9H13NS and a molecular weight of 167.28 g/mol. Its IUPAC name is N-[(1Z,3E)-3-methyl-2-methylsulfanylhexa-1,3,5-trienyl]methanimine.

Molecular Properties

Compound NameN-[(1Z,3E)-3-methyl-2-methylsulfanylhexa-1,3,5-trienyl]methanimine
PubChem CID142616344
Molecular FormulaC9H13NS
Molecular Weight167.28 g/mol
Exact Mass167.08
IUPAC NameN-[(1Z,3E)-3-methyl-2-methylsulfanylhexa-1,3,5-trienyl]methanimine
SMILESC=C/C=C(C)/C(=C/N=C)SC
InChIInChI=1S/C9H13NS/c1-5-6-8(2)9(11-4)7-10-3/h5-7H,1,3H2,2,4H3/b8-6+,9-7-
InChIKeyDBUQCYKVYPIXJF-FFELTBSMSA-N
XLogP3.02
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.28
LogP ≤ 53.02
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 N-[(1Z,3E)-3-methyl-2-methylsulfanylhexa-1,3,5-trienyl]methanimine with MolForge

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Related Compounds

methyl (4Z)-5-(ethylideneamino)-3-methylpenta-2,4-dienedithioate
CID 90687127
N-[(E)-2-[(1E,3Z)-2-methylpenta-1,3-dienyl]sulfanylethenyl]methanimine
CID 132196708
N-[(1Z,3E)-3-(methylsulfanylmethyl)penta-1,3-dienyl]methanimine
CID 142226066
ethane;N-[(1Z,3E)-3-methyl-2-methylsulfanylhexa-1,3,5-trienyl]methanimine
CID 142616343
N-[(1Z,3E)-3-methyl-2-methylsulfanylpenta-1,3-dienyl]ethanimine;prop-1-ene
CID 142809559
(Z)-2-[(3E,5Z)-3-methyl-6-(methylideneamino)hexa-1,3,5-trien-2-yl]sulfanylbut-2-ene-1-thiol
CID 143076305
5-Ethenyl-3,3-dimethyl-6-methylsulfanylazepine
CID 143288910
6-[(1Z)-2-methylbuta-1,3-dienyl]-2H-1,4-thiazine
CID 143838546
N-[(E)-[(3Z)-3-ethylidene-5-methylthiophen-2-ylidene]methyl]methanimine
CID 145629227
N-[(Z)-[(2E)-2-ethylidene-4-methylthiophen-3-ylidene]methyl]methanimine
CID 167097740
N-[(1Z)-6-methylsulfanylhexa-1,3-dienyl]methanimine
CID 174288884
N-[(1Z,3E)-3-methyl-2-methylsulfanylpenta-1,3-dienyl]ethanimine
CID 142809560

Frequently Asked Questions

What is the IUPAC name of N-[(1Z,3E)-3-methyl-2-methylsulfanylhexa-1,3,5-trienyl]methanimine?
The IUPAC name of N-[(1Z,3E)-3-methyl-2-methylsulfanylhexa-1,3,5-trienyl]methanimine (CID 142616344) is N-[(1Z,3E)-3-methyl-2-methylsulfanylhexa-1,3,5-trienyl]methanimine.
What is the SMILES notation for N-[(1Z,3E)-3-methyl-2-methylsulfanylhexa-1,3,5-trienyl]methanimine?
The canonical SMILES for N-[(1Z,3E)-3-methyl-2-methylsulfanylhexa-1,3,5-trienyl]methanimine is C=C/C=C(C)/C(=C/N=C)SC.
What is the InChIKey of N-[(1Z,3E)-3-methyl-2-methylsulfanylhexa-1,3,5-trienyl]methanimine?
The InChIKey is DBUQCYKVYPIXJF-FFELTBSMSA-N. The full InChI is InChI=1S/C9H13NS/c1-5-6-8(2)9(11-4)7-10-3/h5-7H,1,3H2,2,4H3/b8-6+,9-7-.
What are the key properties of N-[(1Z,3E)-3-methyl-2-methylsulfanylhexa-1,3,5-trienyl]methanimine?
N-[(1Z,3E)-3-methyl-2-methylsulfanylhexa-1,3,5-trienyl]methanimine has a molecular weight of 167.28 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1Z,3E)-3-methyl-2-methylsulfanylhexa-1,3,5-trienyl]methanimine is sourced from PubChem (CID 142616344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).