5-(tert-butyldiazenyl)sulfanyl-5-methyloxolan-2-one

C9H16N2O2S — CID 21429803

IUPAC5-(tert-butyldiazenyl)sulfanyl-5-methyloxolan-2-one
SMILESCC(C)(C)/N=N/SC1(C)CCC(=O)O1
InChIInChI=1S/C9H16N2O2S/c1-8(2,3)10-11-14-9(4)6-5-7(12)13-9/h5-6H2,1-4H3/b11-10+
InChIKeyGAERMLJNCQGRLM-ZHACJKMWSA-N
MW216.31 g/mol
LogP2.94
Rot. Bonds2

About 5-(tert-butyldiazenyl)sulfanyl-5-methyloxolan-2-one

5-(tert-butyldiazenyl)sulfanyl-5-methyloxolan-2-one (PubChem CID 21429803) has the molecular formula C9H16N2O2S and a molecular weight of 216.31 g/mol. Its IUPAC name is 5-(tert-butyldiazenyl)sulfanyl-5-methyloxolan-2-one.

Molecular Properties

Compound Name5-(tert-butyldiazenyl)sulfanyl-5-methyloxolan-2-one
PubChem CID21429803
Molecular FormulaC9H16N2O2S
Molecular Weight216.31 g/mol
Exact Mass216.09
IUPAC Name5-(tert-butyldiazenyl)sulfanyl-5-methyloxolan-2-one
SMILESCC(C)(C)/N=N/SC1(C)CCC(=O)O1
InChIInChI=1S/C9H16N2O2S/c1-8(2,3)10-11-14-9(4)6-5-7(12)13-9/h5-6H2,1-4H3/b11-10+
InChIKeyGAERMLJNCQGRLM-ZHACJKMWSA-N
XLogP2.94
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.31
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(tert-butyldiazenyl)sulfanyl-5-methyloxolan-2-one?
The IUPAC name of 5-(tert-butyldiazenyl)sulfanyl-5-methyloxolan-2-one (CID 21429803) is 5-(tert-butyldiazenyl)sulfanyl-5-methyloxolan-2-one.
What is the SMILES notation for 5-(tert-butyldiazenyl)sulfanyl-5-methyloxolan-2-one?
The canonical SMILES for 5-(tert-butyldiazenyl)sulfanyl-5-methyloxolan-2-one is CC(C)(C)/N=N/SC1(C)CCC(=O)O1.
What is the InChIKey of 5-(tert-butyldiazenyl)sulfanyl-5-methyloxolan-2-one?
The InChIKey is GAERMLJNCQGRLM-ZHACJKMWSA-N. The full InChI is InChI=1S/C9H16N2O2S/c1-8(2,3)10-11-14-9(4)6-5-7(12)13-9/h5-6H2,1-4H3/b11-10+.
What are the key properties of 5-(tert-butyldiazenyl)sulfanyl-5-methyloxolan-2-one?
5-(tert-butyldiazenyl)sulfanyl-5-methyloxolan-2-one has a molecular weight of 216.31 g/mol, XLogP of 2.94, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(tert-butyldiazenyl)sulfanyl-5-methyloxolan-2-one is sourced from PubChem (CID 21429803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).