3-iodo-4-(naphthalen-1-ylmethylsulfanyl)-1H-benzo[h]isothiochromene

C24H17IS2 — CID 10696583

IUPAC3-iodo-4-(naphthalen-1-ylmethylsulfanyl)-1H-benzo[h]isothiochromene
SMILESIC1=C(SCc2cccc3ccccc23)c2ccc3ccccc3c2CS1
InChIInChI=1S/C24H17IS2/c25-24-23(26-14-18-9-5-8-16-6-1-3-10-19(16)18)21-13-12-17-7-2-4-11-20(17)22(21)15-27-24/h1-13H,14-15H2
InChIKeyUGKDAMANFQEJQQ-UHFFFAOYSA-N
MW496.44 g/mol
LogP8.23
Rot. Bonds3

About 3-iodo-4-(naphthalen-1-ylmethylsulfanyl)-1H-benzo[h]isothiochromene

3-iodo-4-(naphthalen-1-ylmethylsulfanyl)-1H-benzo[h]isothiochromene (PubChem CID 10696583) has the molecular formula C24H17IS2 and a molecular weight of 496.44 g/mol. Its IUPAC name is 3-iodo-4-(naphthalen-1-ylmethylsulfanyl)-1H-benzo[h]isothiochromene.

Molecular Properties

Compound Name3-iodo-4-(naphthalen-1-ylmethylsulfanyl)-1H-benzo[h]isothiochromene
PubChem CID10696583
Molecular FormulaC24H17IS2
Molecular Weight496.44 g/mol
Exact Mass495.98
IUPAC Name3-iodo-4-(naphthalen-1-ylmethylsulfanyl)-1H-benzo[h]isothiochromene
SMILESIC1=C(SCc2cccc3ccccc23)c2ccc3ccccc3c2CS1
InChIInChI=1S/C24H17IS2/c25-24-23(26-14-18-9-5-8-16-6-1-3-10-19(16)18)21-13-12-17-7-2-4-11-20(17)22(21)15-27-24/h1-13H,14-15H2
InChIKeyUGKDAMANFQEJQQ-UHFFFAOYSA-N
XLogP8.23
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.44
LogP ≤ 58.23
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 3-iodo-4-(naphthalen-1-ylmethylsulfanyl)-1H-benzo[h]isothiochromene?
The IUPAC name of 3-iodo-4-(naphthalen-1-ylmethylsulfanyl)-1H-benzo[h]isothiochromene (CID 10696583) is 3-iodo-4-(naphthalen-1-ylmethylsulfanyl)-1H-benzo[h]isothiochromene.
What is the SMILES notation for 3-iodo-4-(naphthalen-1-ylmethylsulfanyl)-1H-benzo[h]isothiochromene?
The canonical SMILES for 3-iodo-4-(naphthalen-1-ylmethylsulfanyl)-1H-benzo[h]isothiochromene is IC1=C(SCc2cccc3ccccc23)c2ccc3ccccc3c2CS1.
What is the InChIKey of 3-iodo-4-(naphthalen-1-ylmethylsulfanyl)-1H-benzo[h]isothiochromene?
The InChIKey is UGKDAMANFQEJQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17IS2/c25-24-23(26-14-18-9-5-8-16-6-1-3-10-19(16)18)21-13-12-17-7-2-4-11-20(17)22(21)15-27-24/h1-13H,14-15H2.
What are the key properties of 3-iodo-4-(naphthalen-1-ylmethylsulfanyl)-1H-benzo[h]isothiochromene?
3-iodo-4-(naphthalen-1-ylmethylsulfanyl)-1H-benzo[h]isothiochromene has a molecular weight of 496.44 g/mol, XLogP of 8.23, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-4-(naphthalen-1-ylmethylsulfanyl)-1H-benzo[h]isothiochromene is sourced from PubChem (CID 10696583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).