3-[4-[(3E)-4-methylhexa-1,3-dien-2-yl]phenyl]-6-methylsulfanylpyridazine

C18H20N2S — CID 137472171

IUPAC3-[4-[(3E)-4-methylhexa-1,3-dien-2-yl]phenyl]-6-methylsulfanylpyridazine
SMILESC=C(/C=C(\C)CC)c1ccc(-c2ccc(SC)nn2)cc1
InChIInChI=1S/C18H20N2S/c1-5-13(2)12-14(3)15-6-8-16(9-7-15)17-10-11-18(21-4)20-19-17/h6-12H,3,5H2,1-2,4H3/b13-12+
InChIKeyPKCYWOHEPDTTAQ-OUKQBFOZSA-N
MW296.44 g/mol
LogP5.24
Rot. Bonds5

About 3-[4-[(3E)-4-methylhexa-1,3-dien-2-yl]phenyl]-6-methylsulfanylpyridazine

3-[4-[(3E)-4-methylhexa-1,3-dien-2-yl]phenyl]-6-methylsulfanylpyridazine (PubChem CID 137472171) has the molecular formula C18H20N2S and a molecular weight of 296.44 g/mol. Its IUPAC name is 3-[4-[(3E)-4-methylhexa-1,3-dien-2-yl]phenyl]-6-methylsulfanylpyridazine.

Molecular Properties

Compound Name3-[4-[(3E)-4-methylhexa-1,3-dien-2-yl]phenyl]-6-methylsulfanylpyridazine
PubChem CID137472171
Molecular FormulaC18H20N2S
Molecular Weight296.44 g/mol
Exact Mass296.13
IUPAC Name3-[4-[(3E)-4-methylhexa-1,3-dien-2-yl]phenyl]-6-methylsulfanylpyridazine
SMILESC=C(/C=C(\C)CC)c1ccc(-c2ccc(SC)nn2)cc1
InChIInChI=1S/C18H20N2S/c1-5-13(2)12-14(3)15-6-8-16(9-7-15)17-10-11-18(21-4)20-19-17/h6-12H,3,5H2,1-2,4H3/b13-12+
InChIKeyPKCYWOHEPDTTAQ-OUKQBFOZSA-N
XLogP5.24
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.44
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[(3E)-4-methylhexa-1,3-dien-2-yl]phenyl]-6-methylsulfanylpyridazine?
The IUPAC name of 3-[4-[(3E)-4-methylhexa-1,3-dien-2-yl]phenyl]-6-methylsulfanylpyridazine (CID 137472171) is 3-[4-[(3E)-4-methylhexa-1,3-dien-2-yl]phenyl]-6-methylsulfanylpyridazine.
What is the SMILES notation for 3-[4-[(3E)-4-methylhexa-1,3-dien-2-yl]phenyl]-6-methylsulfanylpyridazine?
The canonical SMILES for 3-[4-[(3E)-4-methylhexa-1,3-dien-2-yl]phenyl]-6-methylsulfanylpyridazine is C=C(/C=C(\C)CC)c1ccc(-c2ccc(SC)nn2)cc1.
What is the InChIKey of 3-[4-[(3E)-4-methylhexa-1,3-dien-2-yl]phenyl]-6-methylsulfanylpyridazine?
The InChIKey is PKCYWOHEPDTTAQ-OUKQBFOZSA-N. The full InChI is InChI=1S/C18H20N2S/c1-5-13(2)12-14(3)15-6-8-16(9-7-15)17-10-11-18(21-4)20-19-17/h6-12H,3,5H2,1-2,4H3/b13-12+.
What are the key properties of 3-[4-[(3E)-4-methylhexa-1,3-dien-2-yl]phenyl]-6-methylsulfanylpyridazine?
3-[4-[(3E)-4-methylhexa-1,3-dien-2-yl]phenyl]-6-methylsulfanylpyridazine has a molecular weight of 296.44 g/mol, XLogP of 5.24, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3E)-4-methylhexa-1,3-dien-2-yl]phenyl]-6-methylsulfanylpyridazine is sourced from PubChem (CID 137472171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).