6-bromo-2-isothiocyanato-3-methoxypyridine

C7H5BrN2OS — CID 122702567

IUPAC6-bromo-2-isothiocyanato-3-methoxypyridine
SMILESCOc1ccc(Br)nc1N=C=S
InChIInChI=1S/C7H5BrN2OS/c1-11-5-2-3-6(8)10-7(5)9-4-12/h2-3H,1H3
InChIKeyZPIRIVVWYXOXKY-UHFFFAOYSA-N
MW245.10 g/mol
LogP2.59
Rot. Bonds2

About 6-bromo-2-isothiocyanato-3-methoxypyridine

6-bromo-2-isothiocyanato-3-methoxypyridine (PubChem CID 122702567) has the molecular formula C7H5BrN2OS and a molecular weight of 245.10 g/mol. Its IUPAC name is 6-bromo-2-isothiocyanato-3-methoxypyridine.

Molecular Properties

Compound Name6-bromo-2-isothiocyanato-3-methoxypyridine
PubChem CID122702567
Molecular FormulaC7H5BrN2OS
Molecular Weight245.10 g/mol
Exact Mass243.93
IUPAC Name6-bromo-2-isothiocyanato-3-methoxypyridine
SMILESCOc1ccc(Br)nc1N=C=S
InChIInChI=1S/C7H5BrN2OS/c1-11-5-2-3-6(8)10-7(5)9-4-12/h2-3H,1H3
InChIKeyZPIRIVVWYXOXKY-UHFFFAOYSA-N
XLogP2.59
TPSA34.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.10
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

6-bromo-3-methoxypyridine-2-carbonitrile
CID 22560740
(6-bromo-3-methoxy-2-pyridinyl) thiocyanate
CID 126554402
2,6-dimethoxyaniline;2-isothiocyanato-1,3-dimethoxybenzene
CID 159333940
2,5-dibromo-8-methoxyquinoline
CID 102941160
2-bromo-8-fluoro-5-methoxyquinoline
CID 102941272
methyl 2-(6-bromo-3-methoxy-2-pyridinyl)acetate
CID 133098126
6-bromo-2-methoxy-3-(trifluoromethoxy)pyridine
CID 130089390
1-(3-isothiocyanato-4-methoxyphenyl)ethanone
CID 124706052
3-isothiocyanato-2-(4-methoxyphenoxy)pyridine
CID 21487099
1,2-dichloro-4-isothiocyanato-5-methoxybenzene
CID 139785841
2-bromo-5-chloro-6,8-dimethoxyquinoline
CID 102941242
6-bromo-N-[(2-methoxy-5-methylphenyl)methyl]-2-methylpyridin-3-amine
CID 104599975

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-isothiocyanato-3-methoxypyridine?
The IUPAC name of 6-bromo-2-isothiocyanato-3-methoxypyridine (CID 122702567) is 6-bromo-2-isothiocyanato-3-methoxypyridine.
What is the SMILES notation for 6-bromo-2-isothiocyanato-3-methoxypyridine?
The canonical SMILES for 6-bromo-2-isothiocyanato-3-methoxypyridine is COc1ccc(Br)nc1N=C=S.
What is the InChIKey of 6-bromo-2-isothiocyanato-3-methoxypyridine?
The InChIKey is ZPIRIVVWYXOXKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BrN2OS/c1-11-5-2-3-6(8)10-7(5)9-4-12/h2-3H,1H3.
What are the key properties of 6-bromo-2-isothiocyanato-3-methoxypyridine?
6-bromo-2-isothiocyanato-3-methoxypyridine has a molecular weight of 245.10 g/mol, XLogP of 2.59, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-isothiocyanato-3-methoxypyridine is sourced from PubChem (CID 122702567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).