3-[(3-phenylprop-2-enyltrisulfanyl)methyl]pyridazine

C14H14N2S3 — CID 76653563

IUPAC3-[(3-phenylprop-2-enyltrisulfanyl)methyl]pyridazine
SMILESC(=Cc1ccccc1)CSSSCc1cccnn1
InChIInChI=1S/C14H14N2S3/c1-2-6-13(7-3-1)8-5-11-17-19-18-12-14-9-4-10-15-16-14/h1-10H,11-12H2
InChIKeyNQRUCYLCICPYRT-UHFFFAOYSA-N
MW306.48 g/mol
LogP4.72
Rot. Bonds7

About 3-[(3-phenylprop-2-enyltrisulfanyl)methyl]pyridazine

3-[(3-phenylprop-2-enyltrisulfanyl)methyl]pyridazine (PubChem CID 76653563) has the molecular formula C14H14N2S3 and a molecular weight of 306.48 g/mol. Its IUPAC name is 3-[(3-phenylprop-2-enyltrisulfanyl)methyl]pyridazine.

Molecular Properties

Compound Name3-[(3-phenylprop-2-enyltrisulfanyl)methyl]pyridazine
PubChem CID76653563
Molecular FormulaC14H14N2S3
Molecular Weight306.48 g/mol
Exact Mass306.03
IUPAC Name3-[(3-phenylprop-2-enyltrisulfanyl)methyl]pyridazine
SMILESC(=Cc1ccccc1)CSSSCc1cccnn1
InChIInChI=1S/C14H14N2S3/c1-2-6-13(7-3-1)8-5-11-17-19-18-12-14-9-4-10-15-16-14/h1-10H,11-12H2
InChIKeyNQRUCYLCICPYRT-UHFFFAOYSA-N
XLogP4.72
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.48
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-fluoro-4-[(3-phenylprop-2-enyltrisulfanyl)methyl]benzene
CID 74936953
2-[(3-phenylprop-2-enyltrisulfanyl)methyl]thiophene
CID 76653554
3-(disulfanyl)prop-1-enylbenzene
CID 173164677
[(E)-3-methylsulfanylprop-1-enyl]benzene
CID 5370626
3-benzylsulfanylprop-1-enylbenzene
CID 71388292
[(1E)-5-phenylpenta-1,4-dienyl]benzene
CID 91021368
[(E)-3-prop-2-enylsulfanylprop-1-enyl]benzene
CID 15189428
5-(3-phenylprop-2-enylsulfanyl)-1,3-thiazol-2-amine
CID 74315241
[4-methyl-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazol-3-yl]methanamine;hydrochloride
CID 154904506
3-(4-methylphenyl)-6-[(E)-3-phenylprop-2-enyl]sulfanylpyridazine
CID 121031260
4-(3-phenylprop-2-enylsulfanylmethyl)phenol
CID 67683497
2-[(E)-3-phenylprop-2-enyl]sulfanylacetic acid
CID 23172742

Frequently Asked Questions

What is the IUPAC name of 3-[(3-phenylprop-2-enyltrisulfanyl)methyl]pyridazine?
The IUPAC name of 3-[(3-phenylprop-2-enyltrisulfanyl)methyl]pyridazine (CID 76653563) is 3-[(3-phenylprop-2-enyltrisulfanyl)methyl]pyridazine.
What is the SMILES notation for 3-[(3-phenylprop-2-enyltrisulfanyl)methyl]pyridazine?
The canonical SMILES for 3-[(3-phenylprop-2-enyltrisulfanyl)methyl]pyridazine is C(=Cc1ccccc1)CSSSCc1cccnn1.
What is the InChIKey of 3-[(3-phenylprop-2-enyltrisulfanyl)methyl]pyridazine?
The InChIKey is NQRUCYLCICPYRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2S3/c1-2-6-13(7-3-1)8-5-11-17-19-18-12-14-9-4-10-15-16-14/h1-10H,11-12H2.
What are the key properties of 3-[(3-phenylprop-2-enyltrisulfanyl)methyl]pyridazine?
3-[(3-phenylprop-2-enyltrisulfanyl)methyl]pyridazine has a molecular weight of 306.48 g/mol, XLogP of 4.72, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-phenylprop-2-enyltrisulfanyl)methyl]pyridazine is sourced from PubChem (CID 76653563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).