4-(4-iodophenyl)sulfanylbenzonitrile

C13H8INS — CID 91877786

IUPAC4-(4-iodophenyl)sulfanylbenzonitrile
SMILESN#Cc1ccc(Sc2ccc(I)cc2)cc1
InChIInChI=1S/C13H8INS/c14-11-3-7-13(8-4-11)16-12-5-1-10(9-15)2-6-12/h1-8H
InChIKeyVPNQSBFORFGKOK-UHFFFAOYSA-N
MW337.19 g/mol
LogP4.31
Rot. Bonds2

About 4-(4-iodophenyl)sulfanylbenzonitrile

4-(4-iodophenyl)sulfanylbenzonitrile (PubChem CID 91877786) has the molecular formula C13H8INS and a molecular weight of 337.19 g/mol. Its IUPAC name is 4-(4-iodophenyl)sulfanylbenzonitrile.

Molecular Properties

Compound Name4-(4-iodophenyl)sulfanylbenzonitrile
PubChem CID91877786
Molecular FormulaC13H8INS
Molecular Weight337.19 g/mol
Exact Mass336.94
IUPAC Name4-(4-iodophenyl)sulfanylbenzonitrile
SMILESN#Cc1ccc(Sc2ccc(I)cc2)cc1
InChIInChI=1S/C13H8INS/c14-11-3-7-13(8-4-11)16-12-5-1-10(9-15)2-6-12/h1-8H
InChIKeyVPNQSBFORFGKOK-UHFFFAOYSA-N
XLogP4.31
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.19
LogP ≤ 54.31
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 4-(4-iodophenyl)sulfanylbenzonitrile?
The IUPAC name of 4-(4-iodophenyl)sulfanylbenzonitrile (CID 91877786) is 4-(4-iodophenyl)sulfanylbenzonitrile.
What is the SMILES notation for 4-(4-iodophenyl)sulfanylbenzonitrile?
The canonical SMILES for 4-(4-iodophenyl)sulfanylbenzonitrile is N#Cc1ccc(Sc2ccc(I)cc2)cc1.
What is the InChIKey of 4-(4-iodophenyl)sulfanylbenzonitrile?
The InChIKey is VPNQSBFORFGKOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8INS/c14-11-3-7-13(8-4-11)16-12-5-1-10(9-15)2-6-12/h1-8H.
What are the key properties of 4-(4-iodophenyl)sulfanylbenzonitrile?
4-(4-iodophenyl)sulfanylbenzonitrile has a molecular weight of 337.19 g/mol, XLogP of 4.31, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-iodophenyl)sulfanylbenzonitrile is sourced from PubChem (CID 91877786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).