N-[5-[ethyl(dimethyl)-λ4-sulfanyl]hexa-2,5-dienyl]ethanimine

C12H23NS — CID 123147571

IUPACN-[5-[ethyl(dimethyl)-λ4-sulfanyl]hexa-2,5-dienyl]ethanimine
SMILESC=C(CC=CC/N=C/C)S(C)(C)CC
InChIInChI=1S/C12H23NS/c1-6-13-11-9-8-10-12(3)14(4,5)7-2/h6,8-9H,3,7,10-11H2,1-2,4-5H3/b9-8?,13-6+
InChIKeyYZHZLIIBEGYWHH-HHYXCLOKSA-N
MW213.39 g/mol
LogP3.62
Rot. Bonds6

About N-[5-[ethyl(dimethyl)-λ4-sulfanyl]hexa-2,5-dienyl]ethanimine

N-[5-[ethyl(dimethyl)-λ4-sulfanyl]hexa-2,5-dienyl]ethanimine (PubChem CID 123147571) has the molecular formula C12H23NS and a molecular weight of 213.39 g/mol. Its IUPAC name is N-[5-[ethyl(dimethyl)-λ4-sulfanyl]hexa-2,5-dienyl]ethanimine.

Molecular Properties

Compound NameN-[5-[ethyl(dimethyl)-λ4-sulfanyl]hexa-2,5-dienyl]ethanimine
PubChem CID123147571
Molecular FormulaC12H23NS
Molecular Weight213.39 g/mol
Exact Mass213.16
IUPAC NameN-[5-[ethyl(dimethyl)-λ4-sulfanyl]hexa-2,5-dienyl]ethanimine
SMILESC=C(CC=CC/N=C/C)S(C)(C)CC
InChIInChI=1S/C12H23NS/c1-6-13-11-9-8-10-12(3)14(4,5)7-2/h6,8-9H,3,7,10-11H2,1-2,4-5H3/b9-8?,13-6+
InChIKeyYZHZLIIBEGYWHH-HHYXCLOKSA-N
XLogP3.62
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.39
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-Methylsulfanyl-2,3-dihydropyridine
CID 53805724
2,5,8,9-Tetrahydro-1,4-thiazonine
CID 67174515
2-(Pentylsulfanylmethyl)-2,3-dihydropyridine
CID 67904173
4-[(Z)-but-1-enyl]-2-methyl-4,5-dihydro-1,3-thiazole
CID 121327428
ethyl N-[(Z)-pent-2-enyl]ethanimidothioate
CID 121330080
2,3-Dihydropyridin-3-yl(trimethyl)-lambda4-sulfane
CID 123644316
2,5,7-Trimethyl-2,5-dihydro-1,4-thiazepine
CID 142847826
ethane;3-[(Z)-1-ethenylsulfanylprop-1-enyl]-2H-pyrrole
CID 143157875
ethane;3-[(Z)-1-ethylsulfanylprop-1-enyl]-2H-pyrrole
CID 143157915
2-Ethylsulfanyl-2,3-dihydropyridine
CID 143495654

Frequently Asked Questions

What is the IUPAC name of N-[5-[ethyl(dimethyl)-λ4-sulfanyl]hexa-2,5-dienyl]ethanimine?
The IUPAC name of N-[5-[ethyl(dimethyl)-λ4-sulfanyl]hexa-2,5-dienyl]ethanimine (CID 123147571) is N-[5-[ethyl(dimethyl)-λ4-sulfanyl]hexa-2,5-dienyl]ethanimine.
What is the SMILES notation for N-[5-[ethyl(dimethyl)-λ4-sulfanyl]hexa-2,5-dienyl]ethanimine?
The canonical SMILES for N-[5-[ethyl(dimethyl)-λ4-sulfanyl]hexa-2,5-dienyl]ethanimine is C=C(CC=CC/N=C/C)S(C)(C)CC.
What is the InChIKey of N-[5-[ethyl(dimethyl)-λ4-sulfanyl]hexa-2,5-dienyl]ethanimine?
The InChIKey is YZHZLIIBEGYWHH-HHYXCLOKSA-N. The full InChI is InChI=1S/C12H23NS/c1-6-13-11-9-8-10-12(3)14(4,5)7-2/h6,8-9H,3,7,10-11H2,1-2,4-5H3/b9-8?,13-6+.
What are the key properties of N-[5-[ethyl(dimethyl)-λ4-sulfanyl]hexa-2,5-dienyl]ethanimine?
N-[5-[ethyl(dimethyl)-λ4-sulfanyl]hexa-2,5-dienyl]ethanimine has a molecular weight of 213.39 g/mol, XLogP of 3.62, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[ethyl(dimethyl)-λ4-sulfanyl]hexa-2,5-dienyl]ethanimine is sourced from PubChem (CID 123147571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).