(4E,5Z)-2-ethenylsulfanyl-N-[(Z)-3-methylbut-1-enyl]-4-prop-2-enylideneocta-1,5,7-trien-3-imine

C18H23NS — CID 146176633

IUPAC(4E,5Z)-2-ethenylsulfanyl-N-[(Z)-3-methylbut-1-enyl]-4-prop-2-enylideneocta-1,5,7-trien-3-imine
SMILESC=C/C=C\C(=C/C=C)\C(=N\C=C/C(C)C)C(=C)SC=C
InChIInChI=1S/C18H23NS/c1-7-10-12-17(11-8-2)18(16(6)20-9-3)19-14-13-15(4)5/h7-15H,1-3,6H2,4-5H3/b12-10-,14-13-,17-11+,19-18+
InChIKeyUDWYZPSJSLPASN-WSGYAKBESA-N
MW285.46 g/mol
LogP5.84
Rot. Bonds9

About (4E,5Z)-2-ethenylsulfanyl-N-[(Z)-3-methylbut-1-enyl]-4-prop-2-enylideneocta-1,5,7-trien-3-imine

(4E,5Z)-2-ethenylsulfanyl-N-[(Z)-3-methylbut-1-enyl]-4-prop-2-enylideneocta-1,5,7-trien-3-imine (PubChem CID 146176633) has the molecular formula C18H23NS and a molecular weight of 285.46 g/mol. Its IUPAC name is (4E,5Z)-2-ethenylsulfanyl-N-[(Z)-3-methylbut-1-enyl]-4-prop-2-enylideneocta-1,5,7-trien-3-imine.

Molecular Properties

Compound Name(4E,5Z)-2-ethenylsulfanyl-N-[(Z)-3-methylbut-1-enyl]-4-prop-2-enylideneocta-1,5,7-trien-3-imine
PubChem CID146176633
Molecular FormulaC18H23NS
Molecular Weight285.46 g/mol
Exact Mass285.16
IUPAC Name(4E,5Z)-2-ethenylsulfanyl-N-[(Z)-3-methylbut-1-enyl]-4-prop-2-enylideneocta-1,5,7-trien-3-imine
SMILESC=C/C=C\C(=C/C=C)\C(=N\C=C/C(C)C)C(=C)SC=C
InChIInChI=1S/C18H23NS/c1-7-10-12-17(11-8-2)18(16(6)20-9-3)19-14-13-15(4)5/h7-15H,1-3,6H2,4-5H3/b12-10-,14-13-,17-11+,19-18+
InChIKeyUDWYZPSJSLPASN-WSGYAKBESA-N
XLogP5.84
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500285.46
LogP ≤ 55.84
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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Frequently Asked Questions

What is the IUPAC name of (4E,5Z)-2-ethenylsulfanyl-N-[(Z)-3-methylbut-1-enyl]-4-prop-2-enylideneocta-1,5,7-trien-3-imine?
The IUPAC name of (4E,5Z)-2-ethenylsulfanyl-N-[(Z)-3-methylbut-1-enyl]-4-prop-2-enylideneocta-1,5,7-trien-3-imine (CID 146176633) is (4E,5Z)-2-ethenylsulfanyl-N-[(Z)-3-methylbut-1-enyl]-4-prop-2-enylideneocta-1,5,7-trien-3-imine.
What is the SMILES notation for (4E,5Z)-2-ethenylsulfanyl-N-[(Z)-3-methylbut-1-enyl]-4-prop-2-enylideneocta-1,5,7-trien-3-imine?
The canonical SMILES for (4E,5Z)-2-ethenylsulfanyl-N-[(Z)-3-methylbut-1-enyl]-4-prop-2-enylideneocta-1,5,7-trien-3-imine is C=C/C=C\C(=C/C=C)\C(=N\C=C/C(C)C)C(=C)SC=C.
What is the InChIKey of (4E,5Z)-2-ethenylsulfanyl-N-[(Z)-3-methylbut-1-enyl]-4-prop-2-enylideneocta-1,5,7-trien-3-imine?
The InChIKey is UDWYZPSJSLPASN-WSGYAKBESA-N. The full InChI is InChI=1S/C18H23NS/c1-7-10-12-17(11-8-2)18(16(6)20-9-3)19-14-13-15(4)5/h7-15H,1-3,6H2,4-5H3/b12-10-,14-13-,17-11+,19-18+.
What are the key properties of (4E,5Z)-2-ethenylsulfanyl-N-[(Z)-3-methylbut-1-enyl]-4-prop-2-enylideneocta-1,5,7-trien-3-imine?
(4E,5Z)-2-ethenylsulfanyl-N-[(Z)-3-methylbut-1-enyl]-4-prop-2-enylideneocta-1,5,7-trien-3-imine has a molecular weight of 285.46 g/mol, XLogP of 5.84, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,5Z)-2-ethenylsulfanyl-N-[(Z)-3-methylbut-1-enyl]-4-prop-2-enylideneocta-1,5,7-trien-3-imine is sourced from PubChem (CID 146176633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).