4-bromo-2-methoxy-5-[(E)-(sulfanylhydrazinylidene)methyl]phenol

C8H9BrN2O2S — CID 164566061

IUPAC4-bromo-2-methoxy-5-[(E)-(sulfanylhydrazinylidene)methyl]phenol
SMILESCOc1cc(Br)c(/C=N/NS)cc1O
InChIInChI=1S/C8H9BrN2O2S/c1-13-8-3-6(9)5(2-7(8)12)4-10-11-14/h2-4,11-12,14H,1H3/b10-4+
InChIKeyMLKKYRNXPQFCPT-ONNFQVAWSA-N
MW277.14 g/mol
LogP1.93
Rot. Bonds3

About 4-bromo-2-methoxy-5-[(E)-(sulfanylhydrazinylidene)methyl]phenol

4-bromo-2-methoxy-5-[(E)-(sulfanylhydrazinylidene)methyl]phenol (PubChem CID 164566061) has the molecular formula C8H9BrN2O2S and a molecular weight of 277.14 g/mol. Its IUPAC name is 4-bromo-2-methoxy-5-[(E)-(sulfanylhydrazinylidene)methyl]phenol.

Molecular Properties

Compound Name4-bromo-2-methoxy-5-[(E)-(sulfanylhydrazinylidene)methyl]phenol
PubChem CID164566061
Molecular FormulaC8H9BrN2O2S
Molecular Weight277.14 g/mol
Exact Mass275.96
IUPAC Name4-bromo-2-methoxy-5-[(E)-(sulfanylhydrazinylidene)methyl]phenol
SMILESCOc1cc(Br)c(/C=N/NS)cc1O
InChIInChI=1S/C8H9BrN2O2S/c1-13-8-3-6(9)5(2-7(8)12)4-10-11-14/h2-4,11-12,14H,1H3/b10-4+
InChIKeyMLKKYRNXPQFCPT-ONNFQVAWSA-N
XLogP1.93
TPSA53.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.14
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-bromo-2-methoxy-5-[(phenylhydrazinylidene)methyl]phenol
CID 169381526
N-[(Z)-(2-bromo-5-hydroxy-4-methoxyphenyl)methylideneamino]-3,5-dihydroxybenzamide
CID 129396730
2-[(2-bromo-5-hydroxy-4-methoxyphenyl)methylideneamino]guanidine
CID 168590552
[(E)-(2-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]thiourea
CID 135851173
N-[(Z)-(2-bromo-5-hydroxy-4-methoxyphenyl)methylideneamino]-4-chlorobenzamide
CID 9060329
N-[(Z)-(2-bromo-5-hydroxy-4-methoxyphenyl)methylideneamino]-2,5-dimethylbenzenesulfonamide
CID 9231622
tert-butyl N-[(E)-(2-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]carbamate
CID 135647526
1-[(Z)-(2-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-ethylthiourea
CID 137168318
N-[(Z)-(2-bromo-4,5-dimethoxyphenyl)methylideneamino]-2-hydroxybenzamide
CID 9077699
4-bromo-2-methoxy-5-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenol
CID 78699323
(3S)-N-[(Z)-(2-bromo-5-hydroxy-4-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 9238606
N-[(E)-(2-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(4-fluorophenyl)acetamide
CID 137077195

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-methoxy-5-[(E)-(sulfanylhydrazinylidene)methyl]phenol?
The IUPAC name of 4-bromo-2-methoxy-5-[(E)-(sulfanylhydrazinylidene)methyl]phenol (CID 164566061) is 4-bromo-2-methoxy-5-[(E)-(sulfanylhydrazinylidene)methyl]phenol.
What is the SMILES notation for 4-bromo-2-methoxy-5-[(E)-(sulfanylhydrazinylidene)methyl]phenol?
The canonical SMILES for 4-bromo-2-methoxy-5-[(E)-(sulfanylhydrazinylidene)methyl]phenol is COc1cc(Br)c(/C=N/NS)cc1O.
What is the InChIKey of 4-bromo-2-methoxy-5-[(E)-(sulfanylhydrazinylidene)methyl]phenol?
The InChIKey is MLKKYRNXPQFCPT-ONNFQVAWSA-N. The full InChI is InChI=1S/C8H9BrN2O2S/c1-13-8-3-6(9)5(2-7(8)12)4-10-11-14/h2-4,11-12,14H,1H3/b10-4+.
What are the key properties of 4-bromo-2-methoxy-5-[(E)-(sulfanylhydrazinylidene)methyl]phenol?
4-bromo-2-methoxy-5-[(E)-(sulfanylhydrazinylidene)methyl]phenol has a molecular weight of 277.14 g/mol, XLogP of 1.93, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-methoxy-5-[(E)-(sulfanylhydrazinylidene)methyl]phenol is sourced from PubChem (CID 164566061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).