CID 90814042

C4HBBrNOS — CID 90814042

IUPAC—
SMILES[B]c1nc(Br)sc1C=O
InChIInChI=1S/C4HBBrNOS/c5-3-2(1-8)9-4(6)7-3/h1H
InChIKeyMKXPOMGGMXKRME-UHFFFAOYSA-N
MW201.84 g/mol
LogP0.51
Rot. Bonds1

About CID 90814042

CID 90814042 (PubChem CID 90814042) has the molecular formula C4HBBrNOS and a molecular weight of 201.84 g/mol.

Molecular Properties

Compound NameCID 90814042
PubChem CID90814042
Molecular FormulaC4HBBrNOS
Molecular Weight201.84 g/mol
Exact Mass200.91
IUPAC Name—
SMILES[B]c1nc(Br)sc1C=O
InChIInChI=1S/C4HBBrNOS/c5-3-2(1-8)9-4(6)7-3/h1H
InChIKeyMKXPOMGGMXKRME-UHFFFAOYSA-N
XLogP0.51
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.84
LogP ≤ 50.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 90814042?
The IUPAC name of CID 90814042 (CID 90814042) is not available.
What is the SMILES notation for CID 90814042?
The canonical SMILES for CID 90814042 is [B]c1nc(Br)sc1C=O.
What is the InChIKey of CID 90814042?
The InChIKey is MKXPOMGGMXKRME-UHFFFAOYSA-N. The full InChI is InChI=1S/C4HBBrNOS/c5-3-2(1-8)9-4(6)7-3/h1H.
What are the key properties of CID 90814042?
CID 90814042 has a molecular weight of 201.84 g/mol, XLogP of 0.51, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90814042 is sourced from PubChem (CID 90814042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).