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

C16H20INO4S — CID 145310097

IUPAC3,5-dimethoxyphenol;(4-hydroxy-2,5-dimethylanilino) thiohypoiodite
SMILESCOc1cc(O)cc(OC)c1.Cc1cc(NSI)c(C)cc1O
InChIInChI=1S/C8H10INOS.C8H10O3/c1-5-4-8(11)6(2)3-7(5)10-12-9;1-10-7-3-6(9)4-8(5-7)11-2/h3-4,10-11H,1-2H3;3-5,9H,1-2H3
InChIKeyDCJSAOHPNMXPEM-UHFFFAOYSA-N
MW449.31 g/mol
LogP4.83
Rot. Bonds4

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

3,5-dimethoxyphenol;(4-hydroxy-2,5-dimethylanilino) thiohypoiodite (PubChem CID 145310097) has the molecular formula C16H20INO4S and a molecular weight of 449.31 g/mol. Its IUPAC name is 3,5-dimethoxyphenol;(4-hydroxy-2,5-dimethylanilino) thiohypoiodite.

Molecular Properties

Compound Name3,5-dimethoxyphenol;(4-hydroxy-2,5-dimethylanilino) thiohypoiodite
PubChem CID145310097
Molecular FormulaC16H20INO4S
Molecular Weight449.31 g/mol
Exact Mass449.02
IUPAC Name3,5-dimethoxyphenol;(4-hydroxy-2,5-dimethylanilino) thiohypoiodite
SMILESCOc1cc(O)cc(OC)c1.Cc1cc(NSI)c(C)cc1O
InChIInChI=1S/C8H10INOS.C8H10O3/c1-5-4-8(11)6(2)3-7(5)10-12-9;1-10-7-3-6(9)4-8(5-7)11-2/h3-4,10-11H,1-2H3;3-5,9H,1-2H3
InChIKeyDCJSAOHPNMXPEM-UHFFFAOYSA-N
XLogP4.83
TPSA70.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.31
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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Related Compounds

(4-hydroxy-2,5-dimethylanilino) thiohypoiodite
CID 129144288
(4-hydroxy-2,5-dimethylanilino) thiohypoiodite;naphthalene-2,3-diol
CID 145310102
4-[(3,5-dimethoxyphenyl)methylamino]-2,5-dimethylphenol
CID 106954005
4-[(3,5-dibromo-4-methoxyphenyl)methylamino]-2,5-dimethylphenol
CID 106953832
4-[(2-methoxyphenyl)methylamino]-2,5-dimethylphenol
CID 106954073
2-chloro-5-methoxy-3-methylphenol
CID 144544904
N-(4-iodo-2,5-dimethylphenyl)-3,5-dimethoxybenzamide
CID 2206635
4-[(3-fluoro-5-hydroxyphenyl)methylamino]-2,5-dimethylphenol
CID 106953697
3-hydroxy-5-methoxy-N-methylbenzamide
CID 59127123
3,5-bis[(3,5-dimethoxyphenyl)methoxy]phenol
CID 54586280
6-methoxy-3-methyl-9H-carbazol-2-ol
CID 10353687
2,5-dimethyl-4-(pentylamino)phenol
CID 106953723

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethoxyphenol;(4-hydroxy-2,5-dimethylanilino) thiohypoiodite?
The IUPAC name of 3,5-dimethoxyphenol;(4-hydroxy-2,5-dimethylanilino) thiohypoiodite (CID 145310097) is 3,5-dimethoxyphenol;(4-hydroxy-2,5-dimethylanilino) thiohypoiodite.
What is the SMILES notation for 3,5-dimethoxyphenol;(4-hydroxy-2,5-dimethylanilino) thiohypoiodite?
The canonical SMILES for 3,5-dimethoxyphenol;(4-hydroxy-2,5-dimethylanilino) thiohypoiodite is COc1cc(O)cc(OC)c1.Cc1cc(NSI)c(C)cc1O.
What is the InChIKey of 3,5-dimethoxyphenol;(4-hydroxy-2,5-dimethylanilino) thiohypoiodite?
The InChIKey is DCJSAOHPNMXPEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10INOS.C8H10O3/c1-5-4-8(11)6(2)3-7(5)10-12-9;1-10-7-3-6(9)4-8(5-7)11-2/h3-4,10-11H,1-2H3;3-5,9H,1-2H3.
What are the key properties of 3,5-dimethoxyphenol;(4-hydroxy-2,5-dimethylanilino) thiohypoiodite?
3,5-dimethoxyphenol;(4-hydroxy-2,5-dimethylanilino) thiohypoiodite has a molecular weight of 449.31 g/mol, XLogP of 4.83, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethoxyphenol;(4-hydroxy-2,5-dimethylanilino) thiohypoiodite is sourced from PubChem (CID 145310097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).