CID 20977640

CBrNS- — CID 20977640

IUPAC—
SMILESN#C[S-].[Br]
InChIInChI=1S/CHNS.Br/c2-1-3;/h3H;/p-1
InChIKeyHYSDYODXQIOESE-UHFFFAOYSA-M
MW137.99 g/mol
LogP0.86
Rot. Bonds

About CID 20977640

CID 20977640 (PubChem CID 20977640) has the molecular formula CBrNS- and a molecular weight of 137.99 g/mol.

Molecular Properties

Compound NameCID 20977640
PubChem CID20977640
Molecular FormulaCBrNS-
Molecular Weight137.99 g/mol
Exact Mass136.89
IUPAC Name—
SMILESN#C[S-].[Br]
InChIInChI=1S/CHNS.Br/c2-1-3;/h3H;/p-1
InChIKeyHYSDYODXQIOESE-UHFFFAOYSA-M
XLogP0.86
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms4
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.99
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 20977640?
The IUPAC name of CID 20977640 (CID 20977640) is not available.
What is the SMILES notation for CID 20977640?
The canonical SMILES for CID 20977640 is N#C[S-].[Br].
What is the InChIKey of CID 20977640?
The InChIKey is HYSDYODXQIOESE-UHFFFAOYSA-M. The full InChI is InChI=1S/CHNS.Br/c2-1-3;/h3H;/p-1.
What are the key properties of CID 20977640?
CID 20977640 has a molecular weight of 137.99 g/mol, XLogP of 0.86, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 20977640 is sourced from PubChem (CID 20977640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).