1-methyl-4-[(1E)-1,3,4,4-tetrachloro-2-nitrobuta-1,3-dienyl]sulfanylbenzene

C11H7Cl4NO2S — CID 12006925

IUPAC1-methyl-4-[(1E)-1,3,4,4-tetrachloro-2-nitrobuta-1,3-dienyl]sulfanylbenzene
SMILESCc1ccc(S/C(Cl)=C(/C(Cl)=C(Cl)Cl)[N+](=O)[O-])cc1
InChIInChI=1S/C11H7Cl4NO2S/c1-6-2-4-7(5-3-6)19-11(15)9(16(17)18)8(12)10(13)14/h2-5H,1H3/b11-9-
InChIKeySXDOQPILVMKHBZ-LUAWRHEFSA-N
MW359.06 g/mol
LogP5.66
Rot. Bonds4

About 1-methyl-4-[(1E)-1,3,4,4-tetrachloro-2-nitrobuta-1,3-dienyl]sulfanylbenzene

1-methyl-4-[(1E)-1,3,4,4-tetrachloro-2-nitrobuta-1,3-dienyl]sulfanylbenzene (PubChem CID 12006925) has the molecular formula C11H7Cl4NO2S and a molecular weight of 359.06 g/mol. Its IUPAC name is 1-methyl-4-[(1E)-1,3,4,4-tetrachloro-2-nitrobuta-1,3-dienyl]sulfanylbenzene.

Molecular Properties

Compound Name1-methyl-4-[(1E)-1,3,4,4-tetrachloro-2-nitrobuta-1,3-dienyl]sulfanylbenzene
PubChem CID12006925
Molecular FormulaC11H7Cl4NO2S
Molecular Weight359.06 g/mol
Exact Mass356.90
IUPAC Name1-methyl-4-[(1E)-1,3,4,4-tetrachloro-2-nitrobuta-1,3-dienyl]sulfanylbenzene
SMILESCc1ccc(S/C(Cl)=C(/C(Cl)=C(Cl)Cl)[N+](=O)[O-])cc1
InChIInChI=1S/C11H7Cl4NO2S/c1-6-2-4-7(5-3-6)19-11(15)9(16(17)18)8(12)10(13)14/h2-5H,1H3/b11-9-
InChIKeySXDOQPILVMKHBZ-LUAWRHEFSA-N
XLogP5.66
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.06
LogP ≤ 55.66
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)-1,3,4,4-tetrachloro-2-nitrobuta-1,3-dienyl]sulfanylbenzene?
The IUPAC name of 1-methyl-4-[(1E)-1,3,4,4-tetrachloro-2-nitrobuta-1,3-dienyl]sulfanylbenzene (CID 12006925) is 1-methyl-4-[(1E)-1,3,4,4-tetrachloro-2-nitrobuta-1,3-dienyl]sulfanylbenzene.
What is the SMILES notation for 1-methyl-4-[(1E)-1,3,4,4-tetrachloro-2-nitrobuta-1,3-dienyl]sulfanylbenzene?
The canonical SMILES for 1-methyl-4-[(1E)-1,3,4,4-tetrachloro-2-nitrobuta-1,3-dienyl]sulfanylbenzene is Cc1ccc(S/C(Cl)=C(/C(Cl)=C(Cl)Cl)[N+](=O)[O-])cc1.
What is the InChIKey of 1-methyl-4-[(1E)-1,3,4,4-tetrachloro-2-nitrobuta-1,3-dienyl]sulfanylbenzene?
The InChIKey is SXDOQPILVMKHBZ-LUAWRHEFSA-N. The full InChI is InChI=1S/C11H7Cl4NO2S/c1-6-2-4-7(5-3-6)19-11(15)9(16(17)18)8(12)10(13)14/h2-5H,1H3/b11-9-.
What are the key properties of 1-methyl-4-[(1E)-1,3,4,4-tetrachloro-2-nitrobuta-1,3-dienyl]sulfanylbenzene?
1-methyl-4-[(1E)-1,3,4,4-tetrachloro-2-nitrobuta-1,3-dienyl]sulfanylbenzene has a molecular weight of 359.06 g/mol, XLogP of 5.66, 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)-1,3,4,4-tetrachloro-2-nitrobuta-1,3-dienyl]sulfanylbenzene is sourced from PubChem (CID 12006925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).