N-[(2E,4E)-4-ethylsulfanylhexa-2,4-dien-3-yl]methanimine

C9H15NS — CID 126493047

IUPACN-[(2E,4E)-4-ethylsulfanylhexa-2,4-dien-3-yl]methanimine
SMILESC=NC(=C/C)/C(=C\C)SCC
InChIInChI=1S/C9H15NS/c1-5-8(10-4)9(6-2)11-7-3/h5-6H,4,7H2,1-3H3/b8-5+,9-6+
InChIKeyDCHPOHIXHDFRJS-XVYDYJIPSA-N
MW169.29 g/mol
LogP3.25
Rot. Bonds4

About N-[(2E,4E)-4-ethylsulfanylhexa-2,4-dien-3-yl]methanimine

N-[(2E,4E)-4-ethylsulfanylhexa-2,4-dien-3-yl]methanimine (PubChem CID 126493047) has the molecular formula C9H15NS and a molecular weight of 169.29 g/mol. Its IUPAC name is N-[(2E,4E)-4-ethylsulfanylhexa-2,4-dien-3-yl]methanimine.

Molecular Properties

Compound NameN-[(2E,4E)-4-ethylsulfanylhexa-2,4-dien-3-yl]methanimine
PubChem CID126493047
Molecular FormulaC9H15NS
Molecular Weight169.29 g/mol
Exact Mass169.09
IUPAC NameN-[(2E,4E)-4-ethylsulfanylhexa-2,4-dien-3-yl]methanimine
SMILESC=NC(=C/C)/C(=C\C)SCC
InChIInChI=1S/C9H15NS/c1-5-8(10-4)9(6-2)11-7-3/h5-6H,4,7H2,1-3H3/b8-5+,9-6+
InChIKeyDCHPOHIXHDFRJS-XVYDYJIPSA-N
XLogP3.25
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.29
LogP ≤ 53.25
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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Related Compounds

4,5-Di(ethylidene)-1,3-thiazole
CID 90767189
5-Ethylidene-4-prop-2-enylidene-1,3-thiazole
CID 123457592
(4E,5E)-5-ethylidene-4-prop-2-enylidene-1,3-thiazole
CID 124173797
(4E,5E)-4,5-di(ethylidene)-1,3-thiazole
CID 130239694
N-[(3Z)-4-(2,2-dimethylpropylsulfanyl)hexa-1,3,5-trien-3-yl]methanimine
CID 135280877
(4E,5E)-4-ethylidene-5-prop-2-enylidene-1,3-thiazole
CID 138519855
N-[(3Z)-2-propan-2-ylsulfanylpenta-1,3-dien-3-yl]methanimine
CID 139572153
ethane;(5E)-5-ethylidene-4-methylidene-1,3-thiazole
CID 141841365
(4E,5E)-4-[(Z)-but-2-enylidene]-5-ethylidene-1,3-thiazole
CID 142260644
ethane;(5E)-4-methylidene-5-prop-2-enylidene-1,3-thiazole
CID 142875396
N-[(3Z)-4-propylsulfanylhexa-1,3,5-trien-3-yl]methanimine
CID 143106690
(4E,5E)-4-[(Z)-but-2-enylidene]-5-prop-2-enylidene-1,3-thiazole
CID 143246959

Frequently Asked Questions

What is the IUPAC name of N-[(2E,4E)-4-ethylsulfanylhexa-2,4-dien-3-yl]methanimine?
The IUPAC name of N-[(2E,4E)-4-ethylsulfanylhexa-2,4-dien-3-yl]methanimine (CID 126493047) is N-[(2E,4E)-4-ethylsulfanylhexa-2,4-dien-3-yl]methanimine.
What is the SMILES notation for N-[(2E,4E)-4-ethylsulfanylhexa-2,4-dien-3-yl]methanimine?
The canonical SMILES for N-[(2E,4E)-4-ethylsulfanylhexa-2,4-dien-3-yl]methanimine is C=NC(=C/C)/C(=C\C)SCC.
What is the InChIKey of N-[(2E,4E)-4-ethylsulfanylhexa-2,4-dien-3-yl]methanimine?
The InChIKey is DCHPOHIXHDFRJS-XVYDYJIPSA-N. The full InChI is InChI=1S/C9H15NS/c1-5-8(10-4)9(6-2)11-7-3/h5-6H,4,7H2,1-3H3/b8-5+,9-6+.
What are the key properties of N-[(2E,4E)-4-ethylsulfanylhexa-2,4-dien-3-yl]methanimine?
N-[(2E,4E)-4-ethylsulfanylhexa-2,4-dien-3-yl]methanimine has a molecular weight of 169.29 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2E,4E)-4-ethylsulfanylhexa-2,4-dien-3-yl]methanimine is sourced from PubChem (CID 126493047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).