(2Z,4Z)-4-[(N-methyl-4-methylsulfanylanilino)methylidene]hexa-2,5-dienal

C15H17NOS — CID 129083665

IUPAC(2Z,4Z)-4-[(N-methyl-4-methylsulfanylanilino)methylidene]hexa-2,5-dienal
SMILESC=CC(/C=C\C=O)=C/N(C)c1ccc(SC)cc1
InChIInChI=1S/C15H17NOS/c1-4-13(6-5-11-17)12-16(2)14-7-9-15(18-3)10-8-14/h4-12H,1H2,2-3H3/b6-5-,13-12-
InChIKeyZPLNEBRUEQOZQV-JKHKTYJBSA-N
MW259.37 g/mol
LogP3.67
Rot. Bonds6

About (2Z,4Z)-4-[(N-methyl-4-methylsulfanylanilino)methylidene]hexa-2,5-dienal

(2Z,4Z)-4-[(N-methyl-4-methylsulfanylanilino)methylidene]hexa-2,5-dienal (PubChem CID 129083665) has the molecular formula C15H17NOS and a molecular weight of 259.37 g/mol. Its IUPAC name is (2Z,4Z)-4-[(N-methyl-4-methylsulfanylanilino)methylidene]hexa-2,5-dienal.

Molecular Properties

Compound Name(2Z,4Z)-4-[(N-methyl-4-methylsulfanylanilino)methylidene]hexa-2,5-dienal
PubChem CID129083665
Molecular FormulaC15H17NOS
Molecular Weight259.37 g/mol
Exact Mass259.10
IUPAC Name(2Z,4Z)-4-[(N-methyl-4-methylsulfanylanilino)methylidene]hexa-2,5-dienal
SMILESC=CC(/C=C\C=O)=C/N(C)c1ccc(SC)cc1
InChIInChI=1S/C15H17NOS/c1-4-13(6-5-11-17)12-16(2)14-7-9-15(18-3)10-8-14/h4-12H,1H2,2-3H3/b6-5-,13-12-
InChIKeyZPLNEBRUEQOZQV-JKHKTYJBSA-N
XLogP3.67
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.37
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z,4Z)-4-[(N-methyl-4-methylsulfanylanilino)methylidene]hexa-2,5-dienal?
The IUPAC name of (2Z,4Z)-4-[(N-methyl-4-methylsulfanylanilino)methylidene]hexa-2,5-dienal (CID 129083665) is (2Z,4Z)-4-[(N-methyl-4-methylsulfanylanilino)methylidene]hexa-2,5-dienal.
What is the SMILES notation for (2Z,4Z)-4-[(N-methyl-4-methylsulfanylanilino)methylidene]hexa-2,5-dienal?
The canonical SMILES for (2Z,4Z)-4-[(N-methyl-4-methylsulfanylanilino)methylidene]hexa-2,5-dienal is C=CC(/C=C\C=O)=C/N(C)c1ccc(SC)cc1.
What is the InChIKey of (2Z,4Z)-4-[(N-methyl-4-methylsulfanylanilino)methylidene]hexa-2,5-dienal?
The InChIKey is ZPLNEBRUEQOZQV-JKHKTYJBSA-N. The full InChI is InChI=1S/C15H17NOS/c1-4-13(6-5-11-17)12-16(2)14-7-9-15(18-3)10-8-14/h4-12H,1H2,2-3H3/b6-5-,13-12-.
What are the key properties of (2Z,4Z)-4-[(N-methyl-4-methylsulfanylanilino)methylidene]hexa-2,5-dienal?
(2Z,4Z)-4-[(N-methyl-4-methylsulfanylanilino)methylidene]hexa-2,5-dienal has a molecular weight of 259.37 g/mol, XLogP of 3.67, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4Z)-4-[(N-methyl-4-methylsulfanylanilino)methylidene]hexa-2,5-dienal is sourced from PubChem (CID 129083665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).