1,4-bis[(4-iodophenyl)sulfanyl]benzene

C18H12I2S2 — CID 102405852

IUPAC1,4-bis[(4-iodophenyl)sulfanyl]benzene
SMILESIc1ccc(Sc2ccc(Sc3ccc(I)cc3)cc2)cc1
InChIInChI=1S/C18H12I2S2/c19-13-1-5-15(6-2-13)21-17-9-11-18(12-10-17)22-16-7-3-14(20)4-8-16/h1-12H
InChIKeyVNWDZHJRQMNHBI-UHFFFAOYSA-N
MW546.24 g/mol
LogP7.20
Rot. Bonds4

About 1,4-bis[(4-iodophenyl)sulfanyl]benzene

1,4-bis[(4-iodophenyl)sulfanyl]benzene (PubChem CID 102405852) has the molecular formula C18H12I2S2 and a molecular weight of 546.24 g/mol. Its IUPAC name is 1,4-bis[(4-iodophenyl)sulfanyl]benzene.

Molecular Properties

Compound Name1,4-bis[(4-iodophenyl)sulfanyl]benzene
PubChem CID102405852
Molecular FormulaC18H12I2S2
Molecular Weight546.24 g/mol
Exact Mass545.85
IUPAC Name1,4-bis[(4-iodophenyl)sulfanyl]benzene
SMILESIc1ccc(Sc2ccc(Sc3ccc(I)cc3)cc2)cc1
InChIInChI=1S/C18H12I2S2/c19-13-1-5-15(6-2-13)21-17-9-11-18(12-10-17)22-16-7-3-14(20)4-8-16/h1-12H
InChIKeyVNWDZHJRQMNHBI-UHFFFAOYSA-N
XLogP7.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.24
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,4-bis[(4-iodophenyl)sulfanyl]benzene?
The IUPAC name of 1,4-bis[(4-iodophenyl)sulfanyl]benzene (CID 102405852) is 1,4-bis[(4-iodophenyl)sulfanyl]benzene.
What is the SMILES notation for 1,4-bis[(4-iodophenyl)sulfanyl]benzene?
The canonical SMILES for 1,4-bis[(4-iodophenyl)sulfanyl]benzene is Ic1ccc(Sc2ccc(Sc3ccc(I)cc3)cc2)cc1.
What is the InChIKey of 1,4-bis[(4-iodophenyl)sulfanyl]benzene?
The InChIKey is VNWDZHJRQMNHBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12I2S2/c19-13-1-5-15(6-2-13)21-17-9-11-18(12-10-17)22-16-7-3-14(20)4-8-16/h1-12H.
What are the key properties of 1,4-bis[(4-iodophenyl)sulfanyl]benzene?
1,4-bis[(4-iodophenyl)sulfanyl]benzene has a molecular weight of 546.24 g/mol, XLogP of 7.20, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis[(4-iodophenyl)sulfanyl]benzene is sourced from PubChem (CID 102405852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).