(4S)-3-diazo-4-(methylsulfanylmethyl)oxolan-2-one

C6H8N2O2S — CID 102509677

IUPAC(4S)-3-diazo-4-(methylsulfanylmethyl)oxolan-2-one
SMILESCSC[C@@H]1COC(=O)C1=[N+]=[N-]
InChIInChI=1S/C6H8N2O2S/c1-11-3-4-2-10-6(9)5(4)8-7/h4H,2-3H2,1H3/t4-/m0/s1
InChIKeyOTNNSQIYSAQVAW-BYPYZUCNSA-N
MW172.21 g/mol
LogP0.19
Rot. Bonds2

About (4S)-3-diazo-4-(methylsulfanylmethyl)oxolan-2-one

(4S)-3-diazo-4-(methylsulfanylmethyl)oxolan-2-one (PubChem CID 102509677) has the molecular formula C6H8N2O2S and a molecular weight of 172.21 g/mol. Its IUPAC name is (4S)-3-diazo-4-(methylsulfanylmethyl)oxolan-2-one.

Molecular Properties

Compound Name(4S)-3-diazo-4-(methylsulfanylmethyl)oxolan-2-one
PubChem CID102509677
Molecular FormulaC6H8N2O2S
Molecular Weight172.21 g/mol
Exact Mass172.03
IUPAC Name(4S)-3-diazo-4-(methylsulfanylmethyl)oxolan-2-one
SMILESCSC[C@@H]1COC(=O)C1=[N+]=[N-]
InChIInChI=1S/C6H8N2O2S/c1-11-3-4-2-10-6(9)5(4)8-7/h4H,2-3H2,1H3/t4-/m0/s1
InChIKeyOTNNSQIYSAQVAW-BYPYZUCNSA-N
XLogP0.19
TPSA62.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.21
LogP ≤ 50.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze (4S)-3-diazo-4-(methylsulfanylmethyl)oxolan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4S)-3-diazo-4-(methylsulfanylmethyl)oxolan-2-one?
The IUPAC name of (4S)-3-diazo-4-(methylsulfanylmethyl)oxolan-2-one (CID 102509677) is (4S)-3-diazo-4-(methylsulfanylmethyl)oxolan-2-one.
What is the SMILES notation for (4S)-3-diazo-4-(methylsulfanylmethyl)oxolan-2-one?
The canonical SMILES for (4S)-3-diazo-4-(methylsulfanylmethyl)oxolan-2-one is CSC[C@@H]1COC(=O)C1=[N+]=[N-].
What is the InChIKey of (4S)-3-diazo-4-(methylsulfanylmethyl)oxolan-2-one?
The InChIKey is OTNNSQIYSAQVAW-BYPYZUCNSA-N. The full InChI is InChI=1S/C6H8N2O2S/c1-11-3-4-2-10-6(9)5(4)8-7/h4H,2-3H2,1H3/t4-/m0/s1.
What are the key properties of (4S)-3-diazo-4-(methylsulfanylmethyl)oxolan-2-one?
(4S)-3-diazo-4-(methylsulfanylmethyl)oxolan-2-one has a molecular weight of 172.21 g/mol, XLogP of 0.19, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-diazo-4-(methylsulfanylmethyl)oxolan-2-one is sourced from PubChem (CID 102509677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).