(4E,5Z)-2-ethenylsulfanyl-4-ethylidene-5-methyl-N-[(1Z)-3-methylpenta-1,4-dienyl]octa-1,5,7-trien-3-imine

C19H25NS — CID 155154924

IUPAC(4E,5Z)-2-ethenylsulfanyl-4-ethylidene-5-methyl-N-[(1Z)-3-methylpenta-1,4-dienyl]octa-1,5,7-trien-3-imine
SMILESC=C/C=C(C)\C(=C/C)C(=N\C=C/C(C)C=C)\C(=C)SC=C
InChIInChI=1S/C19H25NS/c1-8-12-16(6)18(10-3)19(17(7)21-11-4)20-14-13-15(5)9-2/h8-15H,1-2,4,7H2,3,5-6H3/b14-13-,16-12-,18-10+,20-19+
InChIKeyVDNVEJXUIKJEFV-QEQFFPTMSA-N
MW299.48 g/mol
LogP6.23
Rot. Bonds9

About (4E,5Z)-2-ethenylsulfanyl-4-ethylidene-5-methyl-N-[(1Z)-3-methylpenta-1,4-dienyl]octa-1,5,7-trien-3-imine

(4E,5Z)-2-ethenylsulfanyl-4-ethylidene-5-methyl-N-[(1Z)-3-methylpenta-1,4-dienyl]octa-1,5,7-trien-3-imine (PubChem CID 155154924) has the molecular formula C19H25NS and a molecular weight of 299.48 g/mol. Its IUPAC name is (4E,5Z)-2-ethenylsulfanyl-4-ethylidene-5-methyl-N-[(1Z)-3-methylpenta-1,4-dienyl]octa-1,5,7-trien-3-imine.

Molecular Properties

Compound Name(4E,5Z)-2-ethenylsulfanyl-4-ethylidene-5-methyl-N-[(1Z)-3-methylpenta-1,4-dienyl]octa-1,5,7-trien-3-imine
PubChem CID155154924
Molecular FormulaC19H25NS
Molecular Weight299.48 g/mol
Exact Mass299.17
IUPAC Name(4E,5Z)-2-ethenylsulfanyl-4-ethylidene-5-methyl-N-[(1Z)-3-methylpenta-1,4-dienyl]octa-1,5,7-trien-3-imine
SMILESC=C/C=C(C)\C(=C/C)C(=N\C=C/C(C)C=C)\C(=C)SC=C
InChIInChI=1S/C19H25NS/c1-8-12-16(6)18(10-3)19(17(7)21-11-4)20-14-13-15(5)9-2/h8-15H,1-2,4,7H2,3,5-6H3/b14-13-,16-12-,18-10+,20-19+
InChIKeyVDNVEJXUIKJEFV-QEQFFPTMSA-N
XLogP6.23
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.48
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-4-ethylidene-5-methyl-N-[(1Z)-3-methylpenta-1,4-dienyl]octa-1,5,7-trien-3-imine?
The IUPAC name of (4E,5Z)-2-ethenylsulfanyl-4-ethylidene-5-methyl-N-[(1Z)-3-methylpenta-1,4-dienyl]octa-1,5,7-trien-3-imine (CID 155154924) is (4E,5Z)-2-ethenylsulfanyl-4-ethylidene-5-methyl-N-[(1Z)-3-methylpenta-1,4-dienyl]octa-1,5,7-trien-3-imine.
What is the SMILES notation for (4E,5Z)-2-ethenylsulfanyl-4-ethylidene-5-methyl-N-[(1Z)-3-methylpenta-1,4-dienyl]octa-1,5,7-trien-3-imine?
The canonical SMILES for (4E,5Z)-2-ethenylsulfanyl-4-ethylidene-5-methyl-N-[(1Z)-3-methylpenta-1,4-dienyl]octa-1,5,7-trien-3-imine is C=C/C=C(C)\C(=C/C)C(=N\C=C/C(C)C=C)\C(=C)SC=C.
What is the InChIKey of (4E,5Z)-2-ethenylsulfanyl-4-ethylidene-5-methyl-N-[(1Z)-3-methylpenta-1,4-dienyl]octa-1,5,7-trien-3-imine?
The InChIKey is VDNVEJXUIKJEFV-QEQFFPTMSA-N. The full InChI is InChI=1S/C19H25NS/c1-8-12-16(6)18(10-3)19(17(7)21-11-4)20-14-13-15(5)9-2/h8-15H,1-2,4,7H2,3,5-6H3/b14-13-,16-12-,18-10+,20-19+.
What are the key properties of (4E,5Z)-2-ethenylsulfanyl-4-ethylidene-5-methyl-N-[(1Z)-3-methylpenta-1,4-dienyl]octa-1,5,7-trien-3-imine?
(4E,5Z)-2-ethenylsulfanyl-4-ethylidene-5-methyl-N-[(1Z)-3-methylpenta-1,4-dienyl]octa-1,5,7-trien-3-imine has a molecular weight of 299.48 g/mol, XLogP of 6.23, 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-4-ethylidene-5-methyl-N-[(1Z)-3-methylpenta-1,4-dienyl]octa-1,5,7-trien-3-imine is sourced from PubChem (CID 155154924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).