1-methyl-4-[(1E,3Z)-4-methylsulfanyl-2-nitrobuta-1,3-dienyl]benzene

C12H13NO2S — CID 101140274

IUPAC1-methyl-4-[(1E,3Z)-4-methylsulfanyl-2-nitrobuta-1,3-dienyl]benzene
SMILESCS/C=C\C(=C/c1ccc(C)cc1)[N+](=O)[O-]
InChIInChI=1S/C12H13NO2S/c1-10-3-5-11(6-4-10)9-12(13(14)15)7-8-16-2/h3-9H,1-2H3/b8-7-,12-9+
InChIKeyOTWBBXATPSOGCT-HVTAIUIQSA-N
MW235.31 g/mol
LogP3.49
Rot. Bonds4

About 1-methyl-4-[(1E,3Z)-4-methylsulfanyl-2-nitrobuta-1,3-dienyl]benzene

1-methyl-4-[(1E,3Z)-4-methylsulfanyl-2-nitrobuta-1,3-dienyl]benzene (PubChem CID 101140274) has the molecular formula C12H13NO2S and a molecular weight of 235.31 g/mol. Its IUPAC name is 1-methyl-4-[(1E,3Z)-4-methylsulfanyl-2-nitrobuta-1,3-dienyl]benzene.

Molecular Properties

Compound Name1-methyl-4-[(1E,3Z)-4-methylsulfanyl-2-nitrobuta-1,3-dienyl]benzene
PubChem CID101140274
Molecular FormulaC12H13NO2S
Molecular Weight235.31 g/mol
Exact Mass235.07
IUPAC Name1-methyl-4-[(1E,3Z)-4-methylsulfanyl-2-nitrobuta-1,3-dienyl]benzene
SMILESCS/C=C\C(=C/c1ccc(C)cc1)[N+](=O)[O-]
InChIInChI=1S/C12H13NO2S/c1-10-3-5-11(6-4-10)9-12(13(14)15)7-8-16-2/h3-9H,1-2H3/b8-7-,12-9+
InChIKeyOTWBBXATPSOGCT-HVTAIUIQSA-N
XLogP3.49
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[(1E,3Z)-4-methylsulfanyl-2-nitrobuta-1,3-dienyl]benzene?
The IUPAC name of 1-methyl-4-[(1E,3Z)-4-methylsulfanyl-2-nitrobuta-1,3-dienyl]benzene (CID 101140274) is 1-methyl-4-[(1E,3Z)-4-methylsulfanyl-2-nitrobuta-1,3-dienyl]benzene.
What is the SMILES notation for 1-methyl-4-[(1E,3Z)-4-methylsulfanyl-2-nitrobuta-1,3-dienyl]benzene?
The canonical SMILES for 1-methyl-4-[(1E,3Z)-4-methylsulfanyl-2-nitrobuta-1,3-dienyl]benzene is CS/C=C\C(=C/c1ccc(C)cc1)[N+](=O)[O-].
What is the InChIKey of 1-methyl-4-[(1E,3Z)-4-methylsulfanyl-2-nitrobuta-1,3-dienyl]benzene?
The InChIKey is OTWBBXATPSOGCT-HVTAIUIQSA-N. The full InChI is InChI=1S/C12H13NO2S/c1-10-3-5-11(6-4-10)9-12(13(14)15)7-8-16-2/h3-9H,1-2H3/b8-7-,12-9+.
What are the key properties of 1-methyl-4-[(1E,3Z)-4-methylsulfanyl-2-nitrobuta-1,3-dienyl]benzene?
1-methyl-4-[(1E,3Z)-4-methylsulfanyl-2-nitrobuta-1,3-dienyl]benzene has a molecular weight of 235.31 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[(1E,3Z)-4-methylsulfanyl-2-nitrobuta-1,3-dienyl]benzene is sourced from PubChem (CID 101140274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).