1-chloro-4-[(1Z)-1,2-dibromo-3,4,4-trichlorobuta-1,3-dienyl]sulfanylbenzene

C10H4Br2Cl4S — CID 134920803

IUPAC1-chloro-4-[(1Z)-1,2-dibromo-3,4,4-trichlorobuta-1,3-dienyl]sulfanylbenzene
SMILESClC(Cl)=C(Cl)/C(Br)=C(/Br)Sc1ccc(Cl)cc1
InChIInChI=1S/C10H4Br2Cl4S/c11-7(8(14)10(15)16)9(12)17-6-3-1-5(13)2-4-6/h1-4H/b9-7+
InChIKeyNVNKMJRKTFEGBG-VQHVLOKHSA-N
MW457.83 g/mol
LogP7.28
Rot. Bonds3

About 1-chloro-4-[(1Z)-1,2-dibromo-3,4,4-trichlorobuta-1,3-dienyl]sulfanylbenzene

1-chloro-4-[(1Z)-1,2-dibromo-3,4,4-trichlorobuta-1,3-dienyl]sulfanylbenzene (PubChem CID 134920803) has the molecular formula C10H4Br2Cl4S and a molecular weight of 457.83 g/mol. Its IUPAC name is 1-chloro-4-[(1Z)-1,2-dibromo-3,4,4-trichlorobuta-1,3-dienyl]sulfanylbenzene.

Molecular Properties

Compound Name1-chloro-4-[(1Z)-1,2-dibromo-3,4,4-trichlorobuta-1,3-dienyl]sulfanylbenzene
PubChem CID134920803
Molecular FormulaC10H4Br2Cl4S
Molecular Weight457.83 g/mol
Exact Mass453.72
IUPAC Name1-chloro-4-[(1Z)-1,2-dibromo-3,4,4-trichlorobuta-1,3-dienyl]sulfanylbenzene
SMILESClC(Cl)=C(Cl)/C(Br)=C(/Br)Sc1ccc(Cl)cc1
InChIInChI=1S/C10H4Br2Cl4S/c11-7(8(14)10(15)16)9(12)17-6-3-1-5(13)2-4-6/h1-4H/b9-7+
InChIKeyNVNKMJRKTFEGBG-VQHVLOKHSA-N
XLogP7.28
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.83
LogP ≤ 57.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-[(1Z)-1,2-dibromo-3,4,4-trichlorobuta-1,3-dienyl]sulfanylbenzene?
The IUPAC name of 1-chloro-4-[(1Z)-1,2-dibromo-3,4,4-trichlorobuta-1,3-dienyl]sulfanylbenzene (CID 134920803) is 1-chloro-4-[(1Z)-1,2-dibromo-3,4,4-trichlorobuta-1,3-dienyl]sulfanylbenzene.
What is the SMILES notation for 1-chloro-4-[(1Z)-1,2-dibromo-3,4,4-trichlorobuta-1,3-dienyl]sulfanylbenzene?
The canonical SMILES for 1-chloro-4-[(1Z)-1,2-dibromo-3,4,4-trichlorobuta-1,3-dienyl]sulfanylbenzene is ClC(Cl)=C(Cl)/C(Br)=C(/Br)Sc1ccc(Cl)cc1.
What is the InChIKey of 1-chloro-4-[(1Z)-1,2-dibromo-3,4,4-trichlorobuta-1,3-dienyl]sulfanylbenzene?
The InChIKey is NVNKMJRKTFEGBG-VQHVLOKHSA-N. The full InChI is InChI=1S/C10H4Br2Cl4S/c11-7(8(14)10(15)16)9(12)17-6-3-1-5(13)2-4-6/h1-4H/b9-7+.
What are the key properties of 1-chloro-4-[(1Z)-1,2-dibromo-3,4,4-trichlorobuta-1,3-dienyl]sulfanylbenzene?
1-chloro-4-[(1Z)-1,2-dibromo-3,4,4-trichlorobuta-1,3-dienyl]sulfanylbenzene has a molecular weight of 457.83 g/mol, XLogP of 7.28, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-[(1Z)-1,2-dibromo-3,4,4-trichlorobuta-1,3-dienyl]sulfanylbenzene is sourced from PubChem (CID 134920803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).