[3-(6-bromo-2-hydroxynaphthalen-1-yl)-4-hydroxy-2,5-dimethylanilino] thiohypoiodite

C18H15BrINO2S — CID 129144697

IUPAC[3-(6-bromo-2-hydroxynaphthalen-1-yl)-4-hydroxy-2,5-dimethylanilino] thiohypoiodite
SMILESCc1cc(NSI)c(C)c(-c2c(O)ccc3cc(Br)ccc23)c1O
InChIInChI=1S/C18H15BrINO2S/c1-9-7-14(21-24-20)10(2)16(18(9)23)17-13-5-4-12(19)8-11(13)3-6-15(17)22/h3-8,21-23H,1-2H3
InChIKeyAXJCWRGLXAJKIV-UHFFFAOYSA-N
MW516.20 g/mol
LogP6.71
Rot. Bonds3

About [3-(6-bromo-2-hydroxynaphthalen-1-yl)-4-hydroxy-2,5-dimethylanilino] thiohypoiodite

[3-(6-bromo-2-hydroxynaphthalen-1-yl)-4-hydroxy-2,5-dimethylanilino] thiohypoiodite (PubChem CID 129144697) has the molecular formula C18H15BrINO2S and a molecular weight of 516.20 g/mol. Its IUPAC name is [3-(6-bromo-2-hydroxynaphthalen-1-yl)-4-hydroxy-2,5-dimethylanilino] thiohypoiodite.

Molecular Properties

Compound Name[3-(6-bromo-2-hydroxynaphthalen-1-yl)-4-hydroxy-2,5-dimethylanilino] thiohypoiodite
PubChem CID129144697
Molecular FormulaC18H15BrINO2S
Molecular Weight516.20 g/mol
Exact Mass514.91
IUPAC Name[3-(6-bromo-2-hydroxynaphthalen-1-yl)-4-hydroxy-2,5-dimethylanilino] thiohypoiodite
SMILESCc1cc(NSI)c(C)c(-c2c(O)ccc3cc(Br)ccc23)c1O
InChIInChI=1S/C18H15BrINO2S/c1-9-7-14(21-24-20)10(2)16(18(9)23)17-13-5-4-12(19)8-11(13)3-6-15(17)22/h3-8,21-23H,1-2H3
InChIKeyAXJCWRGLXAJKIV-UHFFFAOYSA-N
XLogP6.71
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.20
LogP ≤ 56.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(6-bromo-2-hydroxynaphthalen-1-yl)-4-hydroxy-2,5-dimethylanilino] thiohypoiodite?
The IUPAC name of [3-(6-bromo-2-hydroxynaphthalen-1-yl)-4-hydroxy-2,5-dimethylanilino] thiohypoiodite (CID 129144697) is [3-(6-bromo-2-hydroxynaphthalen-1-yl)-4-hydroxy-2,5-dimethylanilino] thiohypoiodite.
What is the SMILES notation for [3-(6-bromo-2-hydroxynaphthalen-1-yl)-4-hydroxy-2,5-dimethylanilino] thiohypoiodite?
The canonical SMILES for [3-(6-bromo-2-hydroxynaphthalen-1-yl)-4-hydroxy-2,5-dimethylanilino] thiohypoiodite is Cc1cc(NSI)c(C)c(-c2c(O)ccc3cc(Br)ccc23)c1O.
What is the InChIKey of [3-(6-bromo-2-hydroxynaphthalen-1-yl)-4-hydroxy-2,5-dimethylanilino] thiohypoiodite?
The InChIKey is AXJCWRGLXAJKIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrINO2S/c1-9-7-14(21-24-20)10(2)16(18(9)23)17-13-5-4-12(19)8-11(13)3-6-15(17)22/h3-8,21-23H,1-2H3.
What are the key properties of [3-(6-bromo-2-hydroxynaphthalen-1-yl)-4-hydroxy-2,5-dimethylanilino] thiohypoiodite?
[3-(6-bromo-2-hydroxynaphthalen-1-yl)-4-hydroxy-2,5-dimethylanilino] thiohypoiodite has a molecular weight of 516.20 g/mol, XLogP of 6.71, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(6-bromo-2-hydroxynaphthalen-1-yl)-4-hydroxy-2,5-dimethylanilino] thiohypoiodite is sourced from PubChem (CID 129144697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).