(6-bromo-2-pyridinyl)oxymethanethiol

C6H6BrNOS — CID 87273742

IUPAC(6-bromo-2-pyridinyl)oxymethanethiol
SMILESSCOc1cccc(Br)n1
InChIInChI=1S/C6H6BrNOS/c7-5-2-1-3-6(8-5)9-4-10/h1-3,10H,4H2
InChIKeyGUKUEDCVFVWZFO-UHFFFAOYSA-N
MW220.09 g/mol
LogP2.11
Rot. Bonds2

About (6-bromo-2-pyridinyl)oxymethanethiol

(6-bromo-2-pyridinyl)oxymethanethiol (PubChem CID 87273742) has the molecular formula C6H6BrNOS and a molecular weight of 220.09 g/mol. Its IUPAC name is (6-bromo-2-pyridinyl)oxymethanethiol.

Molecular Properties

Compound Name(6-bromo-2-pyridinyl)oxymethanethiol
PubChem CID87273742
Molecular FormulaC6H6BrNOS
Molecular Weight220.09 g/mol
Exact Mass218.94
IUPAC Name(6-bromo-2-pyridinyl)oxymethanethiol
SMILESSCOc1cccc(Br)n1
InChIInChI=1S/C6H6BrNOS/c7-5-2-1-3-6(8-5)9-4-10/h1-3,10H,4H2
InChIKeyGUKUEDCVFVWZFO-UHFFFAOYSA-N
XLogP2.11
TPSA22.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.09
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6-bromo-2-pyridinyl)oxymethanethiol?
The IUPAC name of (6-bromo-2-pyridinyl)oxymethanethiol (CID 87273742) is (6-bromo-2-pyridinyl)oxymethanethiol.
What is the SMILES notation for (6-bromo-2-pyridinyl)oxymethanethiol?
The canonical SMILES for (6-bromo-2-pyridinyl)oxymethanethiol is SCOc1cccc(Br)n1.
What is the InChIKey of (6-bromo-2-pyridinyl)oxymethanethiol?
The InChIKey is GUKUEDCVFVWZFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BrNOS/c7-5-2-1-3-6(8-5)9-4-10/h1-3,10H,4H2.
What are the key properties of (6-bromo-2-pyridinyl)oxymethanethiol?
(6-bromo-2-pyridinyl)oxymethanethiol has a molecular weight of 220.09 g/mol, XLogP of 2.11, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-bromo-2-pyridinyl)oxymethanethiol is sourced from PubChem (CID 87273742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).