lithium [2-(methylsulfonylmethyl)-1,3-oxazol-5-yl]methanone

C6H6LiNO4S — CID 175510013

IUPAClithium [2-(methylsulfonylmethyl)-1,3-oxazol-5-yl]methanone
SMILESCS(=O)(=O)Cc1ncc([C-]=O)o1.[Li+]
InChIInChI=1S/C6H6NO4S.Li/c1-12(9,10)4-6-7-2-5(3-8)11-6;/h2H,4H2,1H3;/q-1;+1
InChIKeyJUXXEEJRDDSVKF-UHFFFAOYSA-N
MW195.12 g/mol
LogP-3.32
Rot. Bonds3

About lithium [2-(methylsulfonylmethyl)-1,3-oxazol-5-yl]methanone

lithium [2-(methylsulfonylmethyl)-1,3-oxazol-5-yl]methanone (PubChem CID 175510013) has the molecular formula C6H6LiNO4S and a molecular weight of 195.12 g/mol. Its IUPAC name is lithium [2-(methylsulfonylmethyl)-1,3-oxazol-5-yl]methanone.

Molecular Properties

Compound Namelithium [2-(methylsulfonylmethyl)-1,3-oxazol-5-yl]methanone
PubChem CID175510013
Molecular FormulaC6H6LiNO4S
Molecular Weight195.12 g/mol
Exact Mass195.02
IUPAC Namelithium [2-(methylsulfonylmethyl)-1,3-oxazol-5-yl]methanone
SMILESCS(=O)(=O)Cc1ncc([C-]=O)o1.[Li+]
InChIInChI=1S/C6H6NO4S.Li/c1-12(9,10)4-6-7-2-5(3-8)11-6;/h2H,4H2,1H3;/q-1;+1
InChIKeyJUXXEEJRDDSVKF-UHFFFAOYSA-N
XLogP-3.32
TPSA77.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.12
LogP ≤ 5-3.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of lithium [2-(methylsulfonylmethyl)-1,3-oxazol-5-yl]methanone?
The IUPAC name of lithium [2-(methylsulfonylmethyl)-1,3-oxazol-5-yl]methanone (CID 175510013) is lithium [2-(methylsulfonylmethyl)-1,3-oxazol-5-yl]methanone.
What is the SMILES notation for lithium [2-(methylsulfonylmethyl)-1,3-oxazol-5-yl]methanone?
The canonical SMILES for lithium [2-(methylsulfonylmethyl)-1,3-oxazol-5-yl]methanone is CS(=O)(=O)Cc1ncc([C-]=O)o1.[Li+].
What is the InChIKey of lithium [2-(methylsulfonylmethyl)-1,3-oxazol-5-yl]methanone?
The InChIKey is JUXXEEJRDDSVKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6NO4S.Li/c1-12(9,10)4-6-7-2-5(3-8)11-6;/h2H,4H2,1H3;/q-1;+1.
What are the key properties of lithium [2-(methylsulfonylmethyl)-1,3-oxazol-5-yl]methanone?
lithium [2-(methylsulfonylmethyl)-1,3-oxazol-5-yl]methanone has a molecular weight of 195.12 g/mol, XLogP of -3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for lithium [2-(methylsulfonylmethyl)-1,3-oxazol-5-yl]methanone is sourced from PubChem (CID 175510013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).