CID 122643331

C5H4BrN2O2S- — CID 122643331

IUPAC—
SMILES[H]/N=[S-](=O)/c1cc(Br)c[nH]c1=O
InChIInChI=1S/C5H4BrN2O2S/c6-3-1-4(11(7)10)5(9)8-2-3/h1-2,7H,(H,8,9)/q-1
InChIKeyHHESJOAOSDFSEY-UHFFFAOYSA-N
MW236.07 g/mol
LogP1.22
Rot. Bonds1

About CID 122643331

CID 122643331 (PubChem CID 122643331) has the molecular formula C5H4BrN2O2S- and a molecular weight of 236.07 g/mol.

Molecular Properties

Compound NameCID 122643331
PubChem CID122643331
Molecular FormulaC5H4BrN2O2S-
Molecular Weight236.07 g/mol
Exact Mass234.92
IUPAC Name—
SMILES[H]/N=[S-](=O)/c1cc(Br)c[nH]c1=O
InChIInChI=1S/C5H4BrN2O2S/c6-3-1-4(11(7)10)5(9)8-2-3/h1-2,7H,(H,8,9)/q-1
InChIKeyHHESJOAOSDFSEY-UHFFFAOYSA-N
XLogP1.22
TPSA73.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.07
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 122643331?
The IUPAC name of CID 122643331 (CID 122643331) is not available.
What is the SMILES notation for CID 122643331?
The canonical SMILES for CID 122643331 is [H]/N=[S-](=O)/c1cc(Br)c[nH]c1=O.
What is the InChIKey of CID 122643331?
The InChIKey is HHESJOAOSDFSEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4BrN2O2S/c6-3-1-4(11(7)10)5(9)8-2-3/h1-2,7H,(H,8,9)/q-1.
What are the key properties of CID 122643331?
CID 122643331 has a molecular weight of 236.07 g/mol, XLogP of 1.22, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 122643331 is sourced from PubChem (CID 122643331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).