lithium;1,2-benzothiazole-3-carbaldehyde;hydride

C8H6LiNOS — CID 174385153

IUPAClithium;1,2-benzothiazole-3-carbaldehyde;hydride
SMILESO=Cc1nsc2ccccc12.[H-].[Li+]
InChIInChI=1S/C8H5NOS.Li.H/c10-5-7-6-3-1-2-4-8(6)11-9-7;;/h1-5H;;/q;+1;-1
InChIKeyVGJOGGAIROZQGF-UHFFFAOYSA-N
MW171.15 g/mol
LogP-0.77
Rot. Bonds1

About lithium;1,2-benzothiazole-3-carbaldehyde;hydride

lithium;1,2-benzothiazole-3-carbaldehyde;hydride (PubChem CID 174385153) has the molecular formula C8H6LiNOS and a molecular weight of 171.15 g/mol. Its IUPAC name is lithium;1,2-benzothiazole-3-carbaldehyde;hydride.

Molecular Properties

Compound Namelithium;1,2-benzothiazole-3-carbaldehyde;hydride
PubChem CID174385153
Molecular FormulaC8H6LiNOS
Molecular Weight171.15 g/mol
Exact Mass171.03
IUPAC Namelithium;1,2-benzothiazole-3-carbaldehyde;hydride
SMILESO=Cc1nsc2ccccc12.[H-].[Li+]
InChIInChI=1S/C8H5NOS.Li.H/c10-5-7-6-3-1-2-4-8(6)11-9-7;;/h1-5H;;/q;+1;-1
InChIKeyVGJOGGAIROZQGF-UHFFFAOYSA-N
XLogP-0.77
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.15
LogP ≤ 5-0.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of lithium;1,2-benzothiazole-3-carbaldehyde;hydride?
The IUPAC name of lithium;1,2-benzothiazole-3-carbaldehyde;hydride (CID 174385153) is lithium;1,2-benzothiazole-3-carbaldehyde;hydride.
What is the SMILES notation for lithium;1,2-benzothiazole-3-carbaldehyde;hydride?
The canonical SMILES for lithium;1,2-benzothiazole-3-carbaldehyde;hydride is O=Cc1nsc2ccccc12.[H-].[Li+].
What is the InChIKey of lithium;1,2-benzothiazole-3-carbaldehyde;hydride?
The InChIKey is VGJOGGAIROZQGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5NOS.Li.H/c10-5-7-6-3-1-2-4-8(6)11-9-7;;/h1-5H;;/q;+1;-1.
What are the key properties of lithium;1,2-benzothiazole-3-carbaldehyde;hydride?
lithium;1,2-benzothiazole-3-carbaldehyde;hydride has a molecular weight of 171.15 g/mol, XLogP of -0.77, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;1,2-benzothiazole-3-carbaldehyde;hydride is sourced from PubChem (CID 174385153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).