3,4-bis(ethenyl)-1-[(3E)-hexa-1,3,5-trien-3-yl]-2-[(3Z)-4-methylsulfanylhexa-1,3,5-trien-3-yl]-2H-azete

C20H23NS — CID 154991121

IUPAC3,4-bis(ethenyl)-1-[(3E)-hexa-1,3,5-trien-3-yl]-2-[(3Z)-4-methylsulfanylhexa-1,3,5-trien-3-yl]-2H-azete
SMILESC=C/C=C(\C=C)N1C(C=C)=C(C=C)C1/C(C=C)=C(/C=C)SC
InChIInChI=1S/C20H23NS/c1-8-14-15(9-2)21-18(12-5)16(10-3)20(21)17(11-4)19(13-6)22-7/h8-14,20H,1-6H2,7H3/b15-14+,19-17-
InChIKeyAJTYGEXVYUAHCI-GMXJTBKTSA-N
MW309.48 g/mol
LogP5.54
Rot. Bonds9

About 3,4-bis(ethenyl)-1-[(3E)-hexa-1,3,5-trien-3-yl]-2-[(3Z)-4-methylsulfanylhexa-1,3,5-trien-3-yl]-2H-azete

3,4-bis(ethenyl)-1-[(3E)-hexa-1,3,5-trien-3-yl]-2-[(3Z)-4-methylsulfanylhexa-1,3,5-trien-3-yl]-2H-azete (PubChem CID 154991121) has the molecular formula C20H23NS and a molecular weight of 309.48 g/mol. Its IUPAC name is 3,4-bis(ethenyl)-1-[(3E)-hexa-1,3,5-trien-3-yl]-2-[(3Z)-4-methylsulfanylhexa-1,3,5-trien-3-yl]-2H-azete.

Molecular Properties

Compound Name3,4-bis(ethenyl)-1-[(3E)-hexa-1,3,5-trien-3-yl]-2-[(3Z)-4-methylsulfanylhexa-1,3,5-trien-3-yl]-2H-azete
PubChem CID154991121
Molecular FormulaC20H23NS
Molecular Weight309.48 g/mol
Exact Mass309.16
IUPAC Name3,4-bis(ethenyl)-1-[(3E)-hexa-1,3,5-trien-3-yl]-2-[(3Z)-4-methylsulfanylhexa-1,3,5-trien-3-yl]-2H-azete
SMILESC=C/C=C(\C=C)N1C(C=C)=C(C=C)C1/C(C=C)=C(/C=C)SC
InChIInChI=1S/C20H23NS/c1-8-14-15(9-2)21-18(12-5)16(10-3)20(21)17(11-4)19(13-6)22-7/h8-14,20H,1-6H2,7H3/b15-14+,19-17-
InChIKeyAJTYGEXVYUAHCI-GMXJTBKTSA-N
XLogP5.54
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.48
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4-bis(ethenyl)-1-[(3E)-hexa-1,3,5-trien-3-yl]-2-[(3Z)-4-methylsulfanylhexa-1,3,5-trien-3-yl]-2H-azete?
The IUPAC name of 3,4-bis(ethenyl)-1-[(3E)-hexa-1,3,5-trien-3-yl]-2-[(3Z)-4-methylsulfanylhexa-1,3,5-trien-3-yl]-2H-azete (CID 154991121) is 3,4-bis(ethenyl)-1-[(3E)-hexa-1,3,5-trien-3-yl]-2-[(3Z)-4-methylsulfanylhexa-1,3,5-trien-3-yl]-2H-azete.
What is the SMILES notation for 3,4-bis(ethenyl)-1-[(3E)-hexa-1,3,5-trien-3-yl]-2-[(3Z)-4-methylsulfanylhexa-1,3,5-trien-3-yl]-2H-azete?
The canonical SMILES for 3,4-bis(ethenyl)-1-[(3E)-hexa-1,3,5-trien-3-yl]-2-[(3Z)-4-methylsulfanylhexa-1,3,5-trien-3-yl]-2H-azete is C=C/C=C(\C=C)N1C(C=C)=C(C=C)C1/C(C=C)=C(/C=C)SC.
What is the InChIKey of 3,4-bis(ethenyl)-1-[(3E)-hexa-1,3,5-trien-3-yl]-2-[(3Z)-4-methylsulfanylhexa-1,3,5-trien-3-yl]-2H-azete?
The InChIKey is AJTYGEXVYUAHCI-GMXJTBKTSA-N. The full InChI is InChI=1S/C20H23NS/c1-8-14-15(9-2)21-18(12-5)16(10-3)20(21)17(11-4)19(13-6)22-7/h8-14,20H,1-6H2,7H3/b15-14+,19-17-.
What are the key properties of 3,4-bis(ethenyl)-1-[(3E)-hexa-1,3,5-trien-3-yl]-2-[(3Z)-4-methylsulfanylhexa-1,3,5-trien-3-yl]-2H-azete?
3,4-bis(ethenyl)-1-[(3E)-hexa-1,3,5-trien-3-yl]-2-[(3Z)-4-methylsulfanylhexa-1,3,5-trien-3-yl]-2H-azete has a molecular weight of 309.48 g/mol, XLogP of 5.54, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(ethenyl)-1-[(3E)-hexa-1,3,5-trien-3-yl]-2-[(3Z)-4-methylsulfanylhexa-1,3,5-trien-3-yl]-2H-azete is sourced from PubChem (CID 154991121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).