N-ethyl-2-(4-phenylsulfanylphenyl)non-1-en-3-imine

C23H29NS — CID 131989294

IUPACN-ethyl-2-(4-phenylsulfanylphenyl)non-1-en-3-imine
SMILESC=C(/C(CCCCCC)=N/CC)c1ccc(Sc2ccccc2)cc1
InChIInChI=1S/C23H29NS/c1-4-6-7-11-14-23(24-5-2)19(3)20-15-17-22(18-16-20)25-21-12-9-8-10-13-21/h8-10,12-13,15-18H,3-7,11,14H2,1-2H3/b24-23+
InChIKeyMRZUHUFNOQHQKC-WCWDXBQESA-N
MW351.56 g/mol
LogP7.28
Rot. Bonds10

About N-ethyl-2-(4-phenylsulfanylphenyl)non-1-en-3-imine

N-ethyl-2-(4-phenylsulfanylphenyl)non-1-en-3-imine (PubChem CID 131989294) has the molecular formula C23H29NS and a molecular weight of 351.56 g/mol. Its IUPAC name is N-ethyl-2-(4-phenylsulfanylphenyl)non-1-en-3-imine.

Molecular Properties

Compound NameN-ethyl-2-(4-phenylsulfanylphenyl)non-1-en-3-imine
PubChem CID131989294
Molecular FormulaC23H29NS
Molecular Weight351.56 g/mol
Exact Mass351.20
IUPAC NameN-ethyl-2-(4-phenylsulfanylphenyl)non-1-en-3-imine
SMILESC=C(/C(CCCCCC)=N/CC)c1ccc(Sc2ccccc2)cc1
InChIInChI=1S/C23H29NS/c1-4-6-7-11-14-23(24-5-2)19(3)20-15-17-22(18-16-20)25-21-12-9-8-10-13-21/h8-10,12-13,15-18H,3-7,11,14H2,1-2H3/b24-23+
InChIKeyMRZUHUFNOQHQKC-WCWDXBQESA-N
XLogP7.28
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.56
LogP ≤ 57.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-(4-phenylsulfanylphenyl)non-1-en-3-imine?
The IUPAC name of N-ethyl-2-(4-phenylsulfanylphenyl)non-1-en-3-imine (CID 131989294) is N-ethyl-2-(4-phenylsulfanylphenyl)non-1-en-3-imine.
What is the SMILES notation for N-ethyl-2-(4-phenylsulfanylphenyl)non-1-en-3-imine?
The canonical SMILES for N-ethyl-2-(4-phenylsulfanylphenyl)non-1-en-3-imine is C=C(/C(CCCCCC)=N/CC)c1ccc(Sc2ccccc2)cc1.
What is the InChIKey of N-ethyl-2-(4-phenylsulfanylphenyl)non-1-en-3-imine?
The InChIKey is MRZUHUFNOQHQKC-WCWDXBQESA-N. The full InChI is InChI=1S/C23H29NS/c1-4-6-7-11-14-23(24-5-2)19(3)20-15-17-22(18-16-20)25-21-12-9-8-10-13-21/h8-10,12-13,15-18H,3-7,11,14H2,1-2H3/b24-23+.
What are the key properties of N-ethyl-2-(4-phenylsulfanylphenyl)non-1-en-3-imine?
N-ethyl-2-(4-phenylsulfanylphenyl)non-1-en-3-imine has a molecular weight of 351.56 g/mol, XLogP of 7.28, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-(4-phenylsulfanylphenyl)non-1-en-3-imine is sourced from PubChem (CID 131989294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).