1-methoxy-4-[[(1Z)-1,3,4,4-tetrachloro-2-nitrobuta-1,3-dienyl]sulfanylmethyl]benzene

C12H9Cl4NO3S — CID 135004453

IUPAC1-methoxy-4-[[(1Z)-1,3,4,4-tetrachloro-2-nitrobuta-1,3-dienyl]sulfanylmethyl]benzene
SMILESCOc1ccc(CS/C(Cl)=C(\C(Cl)=C(Cl)Cl)[N+](=O)[O-])cc1
InChIInChI=1S/C12H9Cl4NO3S/c1-20-8-4-2-7(3-5-8)6-21-12(16)10(17(18)19)9(13)11(14)15/h2-5H,6H2,1H3/b12-10+
InChIKeyZYUIALGZYPZDLN-ZRDIBKRKSA-N
MW389.09 g/mol
LogP5.50
Rot. Bonds6

About 1-methoxy-4-[[(1Z)-1,3,4,4-tetrachloro-2-nitrobuta-1,3-dienyl]sulfanylmethyl]benzene

1-methoxy-4-[[(1Z)-1,3,4,4-tetrachloro-2-nitrobuta-1,3-dienyl]sulfanylmethyl]benzene (PubChem CID 135004453) has the molecular formula C12H9Cl4NO3S and a molecular weight of 389.09 g/mol. Its IUPAC name is 1-methoxy-4-[[(1Z)-1,3,4,4-tetrachloro-2-nitrobuta-1,3-dienyl]sulfanylmethyl]benzene.

Molecular Properties

Compound Name1-methoxy-4-[[(1Z)-1,3,4,4-tetrachloro-2-nitrobuta-1,3-dienyl]sulfanylmethyl]benzene
PubChem CID135004453
Molecular FormulaC12H9Cl4NO3S
Molecular Weight389.09 g/mol
Exact Mass386.91
IUPAC Name1-methoxy-4-[[(1Z)-1,3,4,4-tetrachloro-2-nitrobuta-1,3-dienyl]sulfanylmethyl]benzene
SMILESCOc1ccc(CS/C(Cl)=C(\C(Cl)=C(Cl)Cl)[N+](=O)[O-])cc1
InChIInChI=1S/C12H9Cl4NO3S/c1-20-8-4-2-7(3-5-8)6-21-12(16)10(17(18)19)9(13)11(14)15/h2-5H,6H2,1H3/b12-10+
InChIKeyZYUIALGZYPZDLN-ZRDIBKRKSA-N
XLogP5.50
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.09
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-methoxy-4-[[(1Z)-1,3,4,4-tetrachloro-2-nitrobuta-1,3-dienyl]sulfanylmethyl]benzene?
The IUPAC name of 1-methoxy-4-[[(1Z)-1,3,4,4-tetrachloro-2-nitrobuta-1,3-dienyl]sulfanylmethyl]benzene (CID 135004453) is 1-methoxy-4-[[(1Z)-1,3,4,4-tetrachloro-2-nitrobuta-1,3-dienyl]sulfanylmethyl]benzene.
What is the SMILES notation for 1-methoxy-4-[[(1Z)-1,3,4,4-tetrachloro-2-nitrobuta-1,3-dienyl]sulfanylmethyl]benzene?
The canonical SMILES for 1-methoxy-4-[[(1Z)-1,3,4,4-tetrachloro-2-nitrobuta-1,3-dienyl]sulfanylmethyl]benzene is COc1ccc(CS/C(Cl)=C(\C(Cl)=C(Cl)Cl)[N+](=O)[O-])cc1.
What is the InChIKey of 1-methoxy-4-[[(1Z)-1,3,4,4-tetrachloro-2-nitrobuta-1,3-dienyl]sulfanylmethyl]benzene?
The InChIKey is ZYUIALGZYPZDLN-ZRDIBKRKSA-N. The full InChI is InChI=1S/C12H9Cl4NO3S/c1-20-8-4-2-7(3-5-8)6-21-12(16)10(17(18)19)9(13)11(14)15/h2-5H,6H2,1H3/b12-10+.
What are the key properties of 1-methoxy-4-[[(1Z)-1,3,4,4-tetrachloro-2-nitrobuta-1,3-dienyl]sulfanylmethyl]benzene?
1-methoxy-4-[[(1Z)-1,3,4,4-tetrachloro-2-nitrobuta-1,3-dienyl]sulfanylmethyl]benzene has a molecular weight of 389.09 g/mol, XLogP of 5.50, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-4-[[(1Z)-1,3,4,4-tetrachloro-2-nitrobuta-1,3-dienyl]sulfanylmethyl]benzene is sourced from PubChem (CID 135004453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).