[(6-bromo-2-pyridinyl)-methyl-oxo-λ6-sulfanylidene]carbamic acid

C7H7BrN2O3S — CID 139389813

IUPAC[(6-bromo-2-pyridinyl)-methyl-oxo-λ6-sulfanylidene]carbamic acid
SMILESCS(=O)(=NC(=O)O)c1cccc(Br)n1
InChIInChI=1S/C7H7BrN2O3S/c1-14(13,10-7(11)12)6-4-2-3-5(8)9-6/h2-4H,1H3,(H,11,12)
InChIKeyRPZSMXAQIIKYFP-UHFFFAOYSA-N
MW279.12 g/mol
LogP1.98
Rot. Bonds1

About [(6-bromo-2-pyridinyl)-methyl-oxo-λ6-sulfanylidene]carbamic acid

[(6-bromo-2-pyridinyl)-methyl-oxo-λ6-sulfanylidene]carbamic acid (PubChem CID 139389813) has the molecular formula C7H7BrN2O3S and a molecular weight of 279.12 g/mol. Its IUPAC name is [(6-bromo-2-pyridinyl)-methyl-oxo-λ6-sulfanylidene]carbamic acid.

Molecular Properties

Compound Name[(6-bromo-2-pyridinyl)-methyl-oxo-λ6-sulfanylidene]carbamic acid
PubChem CID139389813
Molecular FormulaC7H7BrN2O3S
Molecular Weight279.12 g/mol
Exact Mass277.94
IUPAC Name[(6-bromo-2-pyridinyl)-methyl-oxo-λ6-sulfanylidene]carbamic acid
SMILESCS(=O)(=NC(=O)O)c1cccc(Br)n1
InChIInChI=1S/C7H7BrN2O3S/c1-14(13,10-7(11)12)6-4-2-3-5(8)9-6/h2-4H,1H3,(H,11,12)
InChIKeyRPZSMXAQIIKYFP-UHFFFAOYSA-N
XLogP1.98
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.12
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(6-bromo-2-pyridinyl)-methyl-oxo-λ6-sulfanylidene]carbamic acid?
The IUPAC name of [(6-bromo-2-pyridinyl)-methyl-oxo-λ6-sulfanylidene]carbamic acid (CID 139389813) is [(6-bromo-2-pyridinyl)-methyl-oxo-λ6-sulfanylidene]carbamic acid.
What is the SMILES notation for [(6-bromo-2-pyridinyl)-methyl-oxo-λ6-sulfanylidene]carbamic acid?
The canonical SMILES for [(6-bromo-2-pyridinyl)-methyl-oxo-λ6-sulfanylidene]carbamic acid is CS(=O)(=NC(=O)O)c1cccc(Br)n1.
What is the InChIKey of [(6-bromo-2-pyridinyl)-methyl-oxo-λ6-sulfanylidene]carbamic acid?
The InChIKey is RPZSMXAQIIKYFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BrN2O3S/c1-14(13,10-7(11)12)6-4-2-3-5(8)9-6/h2-4H,1H3,(H,11,12).
What are the key properties of [(6-bromo-2-pyridinyl)-methyl-oxo-λ6-sulfanylidene]carbamic acid?
[(6-bromo-2-pyridinyl)-methyl-oxo-λ6-sulfanylidene]carbamic acid has a molecular weight of 279.12 g/mol, XLogP of 1.98, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(6-bromo-2-pyridinyl)-methyl-oxo-λ6-sulfanylidene]carbamic acid is sourced from PubChem (CID 139389813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).