[(5R,6R)-6-amino-5-phenylcyclohexa-1,3-dien-1-yl] thiohypoiodite

C12H12INS — CID 139316554

IUPAC[(5R,6R)-6-amino-5-phenylcyclohexa-1,3-dien-1-yl] thiohypoiodite
SMILESN[C@H]1C(SI)=CC=C[C@@H]1c1ccccc1
InChIInChI=1S/C12H12INS/c13-15-11-8-4-7-10(12(11)14)9-5-2-1-3-6-9/h1-8,10,12H,14H2/t10-,12-/m1/s1
InChIKeyFPNWNJAYQCYVNK-ZYHUDNBSSA-N
MW329.21 g/mol
LogP3.63
Rot. Bonds2

About [(5R,6R)-6-amino-5-phenylcyclohexa-1,3-dien-1-yl] thiohypoiodite

[(5R,6R)-6-amino-5-phenylcyclohexa-1,3-dien-1-yl] thiohypoiodite (PubChem CID 139316554) has the molecular formula C12H12INS and a molecular weight of 329.21 g/mol. Its IUPAC name is [(5R,6R)-6-amino-5-phenylcyclohexa-1,3-dien-1-yl] thiohypoiodite.

Molecular Properties

Compound Name[(5R,6R)-6-amino-5-phenylcyclohexa-1,3-dien-1-yl] thiohypoiodite
PubChem CID139316554
Molecular FormulaC12H12INS
Molecular Weight329.21 g/mol
Exact Mass328.97
IUPAC Name[(5R,6R)-6-amino-5-phenylcyclohexa-1,3-dien-1-yl] thiohypoiodite
SMILESN[C@H]1C(SI)=CC=C[C@@H]1c1ccccc1
InChIInChI=1S/C12H12INS/c13-15-11-8-4-7-10(12(11)14)9-5-2-1-3-6-9/h1-8,10,12H,14H2/t10-,12-/m1/s1
InChIKeyFPNWNJAYQCYVNK-ZYHUDNBSSA-N
XLogP3.63
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.21
LogP ≤ 53.63
H-Bond Donors ≤ 51
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 [(5R,6R)-6-amino-5-phenylcyclohexa-1,3-dien-1-yl] thiohypoiodite?
The IUPAC name of [(5R,6R)-6-amino-5-phenylcyclohexa-1,3-dien-1-yl] thiohypoiodite (CID 139316554) is [(5R,6R)-6-amino-5-phenylcyclohexa-1,3-dien-1-yl] thiohypoiodite.
What is the SMILES notation for [(5R,6R)-6-amino-5-phenylcyclohexa-1,3-dien-1-yl] thiohypoiodite?
The canonical SMILES for [(5R,6R)-6-amino-5-phenylcyclohexa-1,3-dien-1-yl] thiohypoiodite is N[C@H]1C(SI)=CC=C[C@@H]1c1ccccc1.
What is the InChIKey of [(5R,6R)-6-amino-5-phenylcyclohexa-1,3-dien-1-yl] thiohypoiodite?
The InChIKey is FPNWNJAYQCYVNK-ZYHUDNBSSA-N. The full InChI is InChI=1S/C12H12INS/c13-15-11-8-4-7-10(12(11)14)9-5-2-1-3-6-9/h1-8,10,12H,14H2/t10-,12-/m1/s1.
What are the key properties of [(5R,6R)-6-amino-5-phenylcyclohexa-1,3-dien-1-yl] thiohypoiodite?
[(5R,6R)-6-amino-5-phenylcyclohexa-1,3-dien-1-yl] thiohypoiodite has a molecular weight of 329.21 g/mol, XLogP of 3.63, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R,6R)-6-amino-5-phenylcyclohexa-1,3-dien-1-yl] thiohypoiodite is sourced from PubChem (CID 139316554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).