1-(3,8-dimethylidenecyclodeca-1,4,6,9-tetraen-1-yl)-2-ethenylsulfanyl-N-[(1Z)-3-methylbuta-1,3-dienyl]prop-2-en-1-imine

C22H23NS — CID 170194372

IUPAC1-(3,8-dimethylidenecyclodeca-1,4,6,9-tetraen-1-yl)-2-ethenylsulfanyl-N-[(1Z)-3-methylbuta-1,3-dienyl]prop-2-en-1-imine
SMILESC=CSC(=C)/C(=N\C=C/C(=C)C)c1ccc(=C)ccccc(=C)c1
InChIInChI=1S/C22H23NS/c1-7-24-20(6)22(23-15-14-17(2)3)21-13-12-18(4)10-8-9-11-19(5)16-21/h7-16H,1-2,4-6H2,3H3/b10-8-,11-9+,13-12+,15-14-,21-16+,23-22+
InChIKeyHQKCEJKABSRSDI-PDSINBLPSA-N
MW333.50 g/mol
LogP4.90
Rot. Bonds6

About 1-(3,8-dimethylidenecyclodeca-1,4,6,9-tetraen-1-yl)-2-ethenylsulfanyl-N-[(1Z)-3-methylbuta-1,3-dienyl]prop-2-en-1-imine

1-(3,8-dimethylidenecyclodeca-1,4,6,9-tetraen-1-yl)-2-ethenylsulfanyl-N-[(1Z)-3-methylbuta-1,3-dienyl]prop-2-en-1-imine (PubChem CID 170194372) has the molecular formula C22H23NS and a molecular weight of 333.50 g/mol. Its IUPAC name is 1-(3,8-dimethylidenecyclodeca-1,4,6,9-tetraen-1-yl)-2-ethenylsulfanyl-N-[(1Z)-3-methylbuta-1,3-dienyl]prop-2-en-1-imine.

Molecular Properties

Compound Name1-(3,8-dimethylidenecyclodeca-1,4,6,9-tetraen-1-yl)-2-ethenylsulfanyl-N-[(1Z)-3-methylbuta-1,3-dienyl]prop-2-en-1-imine
PubChem CID170194372
Molecular FormulaC22H23NS
Molecular Weight333.50 g/mol
Exact Mass333.16
IUPAC Name1-(3,8-dimethylidenecyclodeca-1,4,6,9-tetraen-1-yl)-2-ethenylsulfanyl-N-[(1Z)-3-methylbuta-1,3-dienyl]prop-2-en-1-imine
SMILESC=CSC(=C)/C(=N\C=C/C(=C)C)c1ccc(=C)ccccc(=C)c1
InChIInChI=1S/C22H23NS/c1-7-24-20(6)22(23-15-14-17(2)3)21-13-12-18(4)10-8-9-11-19(5)16-21/h7-16H,1-2,4-6H2,3H3/b10-8-,11-9+,13-12+,15-14-,21-16+,23-22+
InChIKeyHQKCEJKABSRSDI-PDSINBLPSA-N
XLogP4.90
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.50
LogP ≤ 54.90
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 1-(3,8-dimethylidenecyclodeca-1,4,6,9-tetraen-1-yl)-2-ethenylsulfanyl-N-[(1Z)-3-methylbuta-1,3-dienyl]prop-2-en-1-imine?
The IUPAC name of 1-(3,8-dimethylidenecyclodeca-1,4,6,9-tetraen-1-yl)-2-ethenylsulfanyl-N-[(1Z)-3-methylbuta-1,3-dienyl]prop-2-en-1-imine (CID 170194372) is 1-(3,8-dimethylidenecyclodeca-1,4,6,9-tetraen-1-yl)-2-ethenylsulfanyl-N-[(1Z)-3-methylbuta-1,3-dienyl]prop-2-en-1-imine.
What is the SMILES notation for 1-(3,8-dimethylidenecyclodeca-1,4,6,9-tetraen-1-yl)-2-ethenylsulfanyl-N-[(1Z)-3-methylbuta-1,3-dienyl]prop-2-en-1-imine?
The canonical SMILES for 1-(3,8-dimethylidenecyclodeca-1,4,6,9-tetraen-1-yl)-2-ethenylsulfanyl-N-[(1Z)-3-methylbuta-1,3-dienyl]prop-2-en-1-imine is C=CSC(=C)/C(=N\C=C/C(=C)C)c1ccc(=C)ccccc(=C)c1.
What is the InChIKey of 1-(3,8-dimethylidenecyclodeca-1,4,6,9-tetraen-1-yl)-2-ethenylsulfanyl-N-[(1Z)-3-methylbuta-1,3-dienyl]prop-2-en-1-imine?
The InChIKey is HQKCEJKABSRSDI-PDSINBLPSA-N. The full InChI is InChI=1S/C22H23NS/c1-7-24-20(6)22(23-15-14-17(2)3)21-13-12-18(4)10-8-9-11-19(5)16-21/h7-16H,1-2,4-6H2,3H3/b10-8-,11-9+,13-12+,15-14-,21-16+,23-22+.
What are the key properties of 1-(3,8-dimethylidenecyclodeca-1,4,6,9-tetraen-1-yl)-2-ethenylsulfanyl-N-[(1Z)-3-methylbuta-1,3-dienyl]prop-2-en-1-imine?
1-(3,8-dimethylidenecyclodeca-1,4,6,9-tetraen-1-yl)-2-ethenylsulfanyl-N-[(1Z)-3-methylbuta-1,3-dienyl]prop-2-en-1-imine has a molecular weight of 333.50 g/mol, XLogP of 4.90, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,8-dimethylidenecyclodeca-1,4,6,9-tetraen-1-yl)-2-ethenylsulfanyl-N-[(1Z)-3-methylbuta-1,3-dienyl]prop-2-en-1-imine is sourced from PubChem (CID 170194372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).