[(1E,3E)-4-benzylsulfanyl-1,4-diiodobuta-1,3-dienyl]sulfanylmethylbenzene

C18H16I2S2 — CID 15199166

IUPAC[(1E,3E)-4-benzylsulfanyl-1,4-diiodobuta-1,3-dienyl]sulfanylmethylbenzene
SMILESI/C(=C/C=C(/I)SCc1ccccc1)SCc1ccccc1
InChIInChI=1S/C18H16I2S2/c19-17(21-13-15-7-3-1-4-8-15)11-12-18(20)22-14-16-9-5-2-6-10-16/h1-12H,13-14H2/b17-11-,18-12-
InChIKeyQYWZPWCCFSUOQV-WHYMJUELSA-N
MW550.27 g/mol
LogP7.41
Rot. Bonds7

About [(1E,3E)-4-benzylsulfanyl-1,4-diiodobuta-1,3-dienyl]sulfanylmethylbenzene

[(1E,3E)-4-benzylsulfanyl-1,4-diiodobuta-1,3-dienyl]sulfanylmethylbenzene (PubChem CID 15199166) has the molecular formula C18H16I2S2 and a molecular weight of 550.27 g/mol. Its IUPAC name is [(1E,3E)-4-benzylsulfanyl-1,4-diiodobuta-1,3-dienyl]sulfanylmethylbenzene.

Molecular Properties

Compound Name[(1E,3E)-4-benzylsulfanyl-1,4-diiodobuta-1,3-dienyl]sulfanylmethylbenzene
PubChem CID15199166
Molecular FormulaC18H16I2S2
Molecular Weight550.27 g/mol
Exact Mass549.88
IUPAC Name[(1E,3E)-4-benzylsulfanyl-1,4-diiodobuta-1,3-dienyl]sulfanylmethylbenzene
SMILESI/C(=C/C=C(/I)SCc1ccccc1)SCc1ccccc1
InChIInChI=1S/C18H16I2S2/c19-17(21-13-15-7-3-1-4-8-15)11-12-18(20)22-14-16-9-5-2-6-10-16/h1-12H,13-14H2/b17-11-,18-12-
InChIKeyQYWZPWCCFSUOQV-WHYMJUELSA-N
XLogP7.41
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.27
LogP ≤ 57.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1E,3E)-4-benzylsulfanyl-1,4-diiodobuta-1,3-dienyl]sulfanylmethylbenzene?
The IUPAC name of [(1E,3E)-4-benzylsulfanyl-1,4-diiodobuta-1,3-dienyl]sulfanylmethylbenzene (CID 15199166) is [(1E,3E)-4-benzylsulfanyl-1,4-diiodobuta-1,3-dienyl]sulfanylmethylbenzene.
What is the SMILES notation for [(1E,3E)-4-benzylsulfanyl-1,4-diiodobuta-1,3-dienyl]sulfanylmethylbenzene?
The canonical SMILES for [(1E,3E)-4-benzylsulfanyl-1,4-diiodobuta-1,3-dienyl]sulfanylmethylbenzene is I/C(=C/C=C(/I)SCc1ccccc1)SCc1ccccc1.
What is the InChIKey of [(1E,3E)-4-benzylsulfanyl-1,4-diiodobuta-1,3-dienyl]sulfanylmethylbenzene?
The InChIKey is QYWZPWCCFSUOQV-WHYMJUELSA-N. The full InChI is InChI=1S/C18H16I2S2/c19-17(21-13-15-7-3-1-4-8-15)11-12-18(20)22-14-16-9-5-2-6-10-16/h1-12H,13-14H2/b17-11-,18-12-.
What are the key properties of [(1E,3E)-4-benzylsulfanyl-1,4-diiodobuta-1,3-dienyl]sulfanylmethylbenzene?
[(1E,3E)-4-benzylsulfanyl-1,4-diiodobuta-1,3-dienyl]sulfanylmethylbenzene has a molecular weight of 550.27 g/mol, XLogP of 7.41, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1E,3E)-4-benzylsulfanyl-1,4-diiodobuta-1,3-dienyl]sulfanylmethylbenzene is sourced from PubChem (CID 15199166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).