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

C11H7Cl4NO2S — CID 71353288

IUPAC1-methyl-4-(1,3,4,4-tetrachloro-2-nitrobuta-1,3-dienyl)sulfanylbenzene
SMILESCc1ccc(SC(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
InChIKeySXDOQPILVMKHBZ-UHFFFAOYSA-N
MW359.06 g/mol
LogP5.66
Rot. Bonds4

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

1-methyl-4-(1,3,4,4-tetrachloro-2-nitrobuta-1,3-dienyl)sulfanylbenzene (PubChem CID 71353288) has the molecular formula C11H7Cl4NO2S and a molecular weight of 359.06 g/mol. Its IUPAC name is 1-methyl-4-(1,3,4,4-tetrachloro-2-nitrobuta-1,3-dienyl)sulfanylbenzene.

Molecular Properties

Compound Name1-methyl-4-(1,3,4,4-tetrachloro-2-nitrobuta-1,3-dienyl)sulfanylbenzene
PubChem CID71353288
Molecular FormulaC11H7Cl4NO2S
Molecular Weight359.06 g/mol
Exact Mass356.90
IUPAC Name1-methyl-4-(1,3,4,4-tetrachloro-2-nitrobuta-1,3-dienyl)sulfanylbenzene
SMILESCc1ccc(SC(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
InChIKeySXDOQPILVMKHBZ-UHFFFAOYSA-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-(1,3,4,4-tetrachloro-2-nitrobuta-1,3-dienyl)sulfanylbenzene?
The IUPAC name of 1-methyl-4-(1,3,4,4-tetrachloro-2-nitrobuta-1,3-dienyl)sulfanylbenzene (CID 71353288) is 1-methyl-4-(1,3,4,4-tetrachloro-2-nitrobuta-1,3-dienyl)sulfanylbenzene.
What is the SMILES notation for 1-methyl-4-(1,3,4,4-tetrachloro-2-nitrobuta-1,3-dienyl)sulfanylbenzene?
The canonical SMILES for 1-methyl-4-(1,3,4,4-tetrachloro-2-nitrobuta-1,3-dienyl)sulfanylbenzene is Cc1ccc(SC(Cl)=C(C(Cl)=C(Cl)Cl)[N+](=O)[O-])cc1.
What is the InChIKey of 1-methyl-4-(1,3,4,4-tetrachloro-2-nitrobuta-1,3-dienyl)sulfanylbenzene?
The InChIKey is SXDOQPILVMKHBZ-UHFFFAOYSA-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.
What are the key properties of 1-methyl-4-(1,3,4,4-tetrachloro-2-nitrobuta-1,3-dienyl)sulfanylbenzene?
1-methyl-4-(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-(1,3,4,4-tetrachloro-2-nitrobuta-1,3-dienyl)sulfanylbenzene is sourced from PubChem (CID 71353288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).