(4-hydroxy-2,5-dimethylanilino) thiohypoiodite;naphthalene-2,3-diol

C18H18INO3S — CID 145310102

IUPAC(4-hydroxy-2,5-dimethylanilino) thiohypoiodite;naphthalene-2,3-diol
SMILESCc1cc(NSI)c(C)cc1O.Oc1cc2ccccc2cc1O
InChIInChI=1S/C10H8O2.C8H10INOS/c11-9-5-7-3-1-2-4-8(7)6-10(9)12;1-5-4-8(11)6(2)3-7(5)10-12-9/h1-6,11-12H;3-4,10-11H,1-2H3
InChIKeyPQWNAZJQGRLXFX-UHFFFAOYSA-N
MW455.32 g/mol
LogP5.67
Rot. Bonds2

About (4-hydroxy-2,5-dimethylanilino) thiohypoiodite;naphthalene-2,3-diol

(4-hydroxy-2,5-dimethylanilino) thiohypoiodite;naphthalene-2,3-diol (PubChem CID 145310102) has the molecular formula C18H18INO3S and a molecular weight of 455.32 g/mol. Its IUPAC name is (4-hydroxy-2,5-dimethylanilino) thiohypoiodite;naphthalene-2,3-diol.

Molecular Properties

Compound Name(4-hydroxy-2,5-dimethylanilino) thiohypoiodite;naphthalene-2,3-diol
PubChem CID145310102
Molecular FormulaC18H18INO3S
Molecular Weight455.32 g/mol
Exact Mass455.01
IUPAC Name(4-hydroxy-2,5-dimethylanilino) thiohypoiodite;naphthalene-2,3-diol
SMILESCc1cc(NSI)c(C)cc1O.Oc1cc2ccccc2cc1O
InChIInChI=1S/C10H8O2.C8H10INOS/c11-9-5-7-3-1-2-4-8(7)6-10(9)12;1-5-4-8(11)6(2)3-7(5)10-12-9/h1-6,11-12H;3-4,10-11H,1-2H3
InChIKeyPQWNAZJQGRLXFX-UHFFFAOYSA-N
XLogP5.67
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.32
LogP ≤ 55.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'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 (4-hydroxy-2,5-dimethylanilino) thiohypoiodite;naphthalene-2,3-diol?
The IUPAC name of (4-hydroxy-2,5-dimethylanilino) thiohypoiodite;naphthalene-2,3-diol (CID 145310102) is (4-hydroxy-2,5-dimethylanilino) thiohypoiodite;naphthalene-2,3-diol.
What is the SMILES notation for (4-hydroxy-2,5-dimethylanilino) thiohypoiodite;naphthalene-2,3-diol?
The canonical SMILES for (4-hydroxy-2,5-dimethylanilino) thiohypoiodite;naphthalene-2,3-diol is Cc1cc(NSI)c(C)cc1O.Oc1cc2ccccc2cc1O.
What is the InChIKey of (4-hydroxy-2,5-dimethylanilino) thiohypoiodite;naphthalene-2,3-diol?
The InChIKey is PQWNAZJQGRLXFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8O2.C8H10INOS/c11-9-5-7-3-1-2-4-8(7)6-10(9)12;1-5-4-8(11)6(2)3-7(5)10-12-9/h1-6,11-12H;3-4,10-11H,1-2H3.
What are the key properties of (4-hydroxy-2,5-dimethylanilino) thiohypoiodite;naphthalene-2,3-diol?
(4-hydroxy-2,5-dimethylanilino) thiohypoiodite;naphthalene-2,3-diol has a molecular weight of 455.32 g/mol, XLogP of 5.67, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxy-2,5-dimethylanilino) thiohypoiodite;naphthalene-2,3-diol is sourced from PubChem (CID 145310102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).