ethyl N-[(6-bromo-2-pyridinyl)-methyl-oxo-λ6-sulfanylidene]carbamate

C9H11BrN2O3S — CID 139389810

IUPACethyl N-[(6-bromo-2-pyridinyl)-methyl-oxo-λ6-sulfanylidene]carbamate
SMILESCCOC(=O)N=S(C)(=O)c1cccc(Br)n1
InChIInChI=1S/C9H11BrN2O3S/c1-3-15-9(13)12-16(2,14)8-6-4-5-7(10)11-8/h4-6H,3H2,1-2H3
InChIKeyDWJAPXNCOCAMAU-UHFFFAOYSA-N
MW307.17 g/mol
LogP2.46
Rot. Bonds2

About ethyl N-[(6-bromo-2-pyridinyl)-methyl-oxo-λ6-sulfanylidene]carbamate

ethyl N-[(6-bromo-2-pyridinyl)-methyl-oxo-λ6-sulfanylidene]carbamate (PubChem CID 139389810) has the molecular formula C9H11BrN2O3S and a molecular weight of 307.17 g/mol. Its IUPAC name is ethyl N-[(6-bromo-2-pyridinyl)-methyl-oxo-λ6-sulfanylidene]carbamate.

Molecular Properties

Compound Nameethyl N-[(6-bromo-2-pyridinyl)-methyl-oxo-λ6-sulfanylidene]carbamate
PubChem CID139389810
Molecular FormulaC9H11BrN2O3S
Molecular Weight307.17 g/mol
Exact Mass305.97
IUPAC Nameethyl N-[(6-bromo-2-pyridinyl)-methyl-oxo-λ6-sulfanylidene]carbamate
SMILESCCOC(=O)N=S(C)(=O)c1cccc(Br)n1
InChIInChI=1S/C9H11BrN2O3S/c1-3-15-9(13)12-16(2,14)8-6-4-5-7(10)11-8/h4-6H,3H2,1-2H3
InChIKeyDWJAPXNCOCAMAU-UHFFFAOYSA-N
XLogP2.46
TPSA68.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.17
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 ethyl N-[(6-bromo-2-pyridinyl)-methyl-oxo-λ6-sulfanylidene]carbamate?
The IUPAC name of ethyl N-[(6-bromo-2-pyridinyl)-methyl-oxo-λ6-sulfanylidene]carbamate (CID 139389810) is ethyl N-[(6-bromo-2-pyridinyl)-methyl-oxo-λ6-sulfanylidene]carbamate.
What is the SMILES notation for ethyl N-[(6-bromo-2-pyridinyl)-methyl-oxo-λ6-sulfanylidene]carbamate?
The canonical SMILES for ethyl N-[(6-bromo-2-pyridinyl)-methyl-oxo-λ6-sulfanylidene]carbamate is CCOC(=O)N=S(C)(=O)c1cccc(Br)n1.
What is the InChIKey of ethyl N-[(6-bromo-2-pyridinyl)-methyl-oxo-λ6-sulfanylidene]carbamate?
The InChIKey is DWJAPXNCOCAMAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrN2O3S/c1-3-15-9(13)12-16(2,14)8-6-4-5-7(10)11-8/h4-6H,3H2,1-2H3.
What are the key properties of ethyl N-[(6-bromo-2-pyridinyl)-methyl-oxo-λ6-sulfanylidene]carbamate?
ethyl N-[(6-bromo-2-pyridinyl)-methyl-oxo-λ6-sulfanylidene]carbamate has a molecular weight of 307.17 g/mol, XLogP of 2.46, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(6-bromo-2-pyridinyl)-methyl-oxo-λ6-sulfanylidene]carbamate is sourced from PubChem (CID 139389810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).