N-[(1Z)-1-benzylsulfanyl-2-(1-ethoxyethoxy)buta-1,3-dienyl]propan-2-imine

C18H25NO2S — CID 134843917

IUPACN-[(1Z)-1-benzylsulfanyl-2-(1-ethoxyethoxy)buta-1,3-dienyl]propan-2-imine
SMILESC=C/C(OC(C)OCC)=C(\N=C(C)C)SCc1ccccc1
InChIInChI=1S/C18H25NO2S/c1-6-17(21-15(5)20-7-2)18(19-14(3)4)22-13-16-11-9-8-10-12-16/h6,8-12,15H,1,7,13H2,2-5H3/b18-17-
InChIKeyZIXMCYXNOSPIHP-ZCXUNETKSA-N
MW319.47 g/mol
LogP5.15
Rot. Bonds9

About N-[(1Z)-1-benzylsulfanyl-2-(1-ethoxyethoxy)buta-1,3-dienyl]propan-2-imine

N-[(1Z)-1-benzylsulfanyl-2-(1-ethoxyethoxy)buta-1,3-dienyl]propan-2-imine (PubChem CID 134843917) has the molecular formula C18H25NO2S and a molecular weight of 319.47 g/mol. Its IUPAC name is N-[(1Z)-1-benzylsulfanyl-2-(1-ethoxyethoxy)buta-1,3-dienyl]propan-2-imine.

Molecular Properties

Compound NameN-[(1Z)-1-benzylsulfanyl-2-(1-ethoxyethoxy)buta-1,3-dienyl]propan-2-imine
PubChem CID134843917
Molecular FormulaC18H25NO2S
Molecular Weight319.47 g/mol
Exact Mass319.16
IUPAC NameN-[(1Z)-1-benzylsulfanyl-2-(1-ethoxyethoxy)buta-1,3-dienyl]propan-2-imine
SMILESC=C/C(OC(C)OCC)=C(\N=C(C)C)SCc1ccccc1
InChIInChI=1S/C18H25NO2S/c1-6-17(21-15(5)20-7-2)18(19-14(3)4)22-13-16-11-9-8-10-12-16/h6,8-12,15H,1,7,13H2,2-5H3/b18-17-
InChIKeyZIXMCYXNOSPIHP-ZCXUNETKSA-N
XLogP5.15
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.47
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

N-[(1Z)-2-(1-ethoxyethoxy)-1-methylsulfanylbuta-1,3-dienyl]propan-2-imine
CID 25111095
1,1'-biphenyl;1-ethoxyethyl prop-2-enoate
CID 174728082
1-ethoxyethyl prop-2-enoate;1-phenoxyethyl prop-2-enoate
CID 20550277
1,1-diethoxyethane;2-phenylethylbenzene
CID 66689331
1,1-diethoxyethane;2-phenylacetaldehyde;propane-1,2,3-triol
CID 87067731
(1-ethoxy-3-phenylpropyl) prop-2-enoate
CID 118662658
1-prop-2-enoxyethyl 2-benzylprop-2-enoate
CID 170169026
[(3Z,5E)-5-bromohepta-1,3,5-trien-2-yl]sulfanylmethylbenzene
CID 129044201
benzyl N'-(propan-2-ylideneamino)carbamimidothioate
CID 5385994
[(1S)-1-phenylmethoxyethyl] acetate
CID 10965388
2-methylbutane;methylsulfanylmethylbenzene
CID 143884311
1,3-bis(benzylsulfanyl)propan-2-yl prop-2-enoate
CID 54311286

Frequently Asked Questions

What is the IUPAC name of N-[(1Z)-1-benzylsulfanyl-2-(1-ethoxyethoxy)buta-1,3-dienyl]propan-2-imine?
The IUPAC name of N-[(1Z)-1-benzylsulfanyl-2-(1-ethoxyethoxy)buta-1,3-dienyl]propan-2-imine (CID 134843917) is N-[(1Z)-1-benzylsulfanyl-2-(1-ethoxyethoxy)buta-1,3-dienyl]propan-2-imine.
What is the SMILES notation for N-[(1Z)-1-benzylsulfanyl-2-(1-ethoxyethoxy)buta-1,3-dienyl]propan-2-imine?
The canonical SMILES for N-[(1Z)-1-benzylsulfanyl-2-(1-ethoxyethoxy)buta-1,3-dienyl]propan-2-imine is C=C/C(OC(C)OCC)=C(\N=C(C)C)SCc1ccccc1.
What is the InChIKey of N-[(1Z)-1-benzylsulfanyl-2-(1-ethoxyethoxy)buta-1,3-dienyl]propan-2-imine?
The InChIKey is ZIXMCYXNOSPIHP-ZCXUNETKSA-N. The full InChI is InChI=1S/C18H25NO2S/c1-6-17(21-15(5)20-7-2)18(19-14(3)4)22-13-16-11-9-8-10-12-16/h6,8-12,15H,1,7,13H2,2-5H3/b18-17-.
What are the key properties of N-[(1Z)-1-benzylsulfanyl-2-(1-ethoxyethoxy)buta-1,3-dienyl]propan-2-imine?
N-[(1Z)-1-benzylsulfanyl-2-(1-ethoxyethoxy)buta-1,3-dienyl]propan-2-imine has a molecular weight of 319.47 g/mol, XLogP of 5.15, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1Z)-1-benzylsulfanyl-2-(1-ethoxyethoxy)buta-1,3-dienyl]propan-2-imine is sourced from PubChem (CID 134843917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).