5-iodo-12-(4-methylphenyl)sulfanyltricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene

C23H21IS — CID 102266099

IUPAC5-iodo-12-(4-methylphenyl)sulfanyltricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene
SMILESCc1ccc(Sc2cc3ccc2CCc2ccc(cc2I)CC3)cc1
InChIInChI=1S/C23H21IS/c1-16-2-12-21(13-3-16)25-23-15-18-5-4-17-6-8-19(22(24)14-17)10-11-20(23)9-7-18/h2-3,6-9,12-15H,4-5,10-11H2,1H3
InChIKeyDRNDLTMITJDAOR-UHFFFAOYSA-N
MW456.39 g/mol
LogP6.63
Rot. Bonds2

About 5-iodo-12-(4-methylphenyl)sulfanyltricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene

5-iodo-12-(4-methylphenyl)sulfanyltricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene (PubChem CID 102266099) has the molecular formula C23H21IS and a molecular weight of 456.39 g/mol. Its IUPAC name is 5-iodo-12-(4-methylphenyl)sulfanyltricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene.

Molecular Properties

Compound Name5-iodo-12-(4-methylphenyl)sulfanyltricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene
PubChem CID102266099
Molecular FormulaC23H21IS
Molecular Weight456.39 g/mol
Exact Mass456.04
IUPAC Name5-iodo-12-(4-methylphenyl)sulfanyltricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene
SMILESCc1ccc(Sc2cc3ccc2CCc2ccc(cc2I)CC3)cc1
InChIInChI=1S/C23H21IS/c1-16-2-12-21(13-3-16)25-23-15-18-5-4-17-6-8-19(22(24)14-17)10-11-20(23)9-7-18/h2-3,6-9,12-15H,4-5,10-11H2,1H3
InChIKeyDRNDLTMITJDAOR-UHFFFAOYSA-N
XLogP6.63
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.39
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-iodo-12-(4-methylphenyl)sulfanyltricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene?
The IUPAC name of 5-iodo-12-(4-methylphenyl)sulfanyltricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene (CID 102266099) is 5-iodo-12-(4-methylphenyl)sulfanyltricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene.
What is the SMILES notation for 5-iodo-12-(4-methylphenyl)sulfanyltricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene?
The canonical SMILES for 5-iodo-12-(4-methylphenyl)sulfanyltricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene is Cc1ccc(Sc2cc3ccc2CCc2ccc(cc2I)CC3)cc1.
What is the InChIKey of 5-iodo-12-(4-methylphenyl)sulfanyltricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene?
The InChIKey is DRNDLTMITJDAOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21IS/c1-16-2-12-21(13-3-16)25-23-15-18-5-4-17-6-8-19(22(24)14-17)10-11-20(23)9-7-18/h2-3,6-9,12-15H,4-5,10-11H2,1H3.
What are the key properties of 5-iodo-12-(4-methylphenyl)sulfanyltricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene?
5-iodo-12-(4-methylphenyl)sulfanyltricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene has a molecular weight of 456.39 g/mol, XLogP of 6.63, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-12-(4-methylphenyl)sulfanyltricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene is sourced from PubChem (CID 102266099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).