6-methyl-2,3-dihydro-1,4-oxathiine-5-carbonyl azide

C6H7N3O2S — CID 13181303

IUPAC6-methyl-2,3-dihydro-1,4-oxathiine-5-carbonyl azide
SMILESCC1=C(C(=O)N=[N+]=[N-])SCCO1
InChIInChI=1S/C6H7N3O2S/c1-4-5(6(10)8-9-7)12-3-2-11-4/h2-3H2,1H3
InChIKeyCKSVNUGGZFBYTI-UHFFFAOYSA-N
MW185.21 g/mol
LogP1.82
Rot. Bonds1

About 6-methyl-2,3-dihydro-1,4-oxathiine-5-carbonyl azide

6-methyl-2,3-dihydro-1,4-oxathiine-5-carbonyl azide (PubChem CID 13181303) has the molecular formula C6H7N3O2S and a molecular weight of 185.21 g/mol. Its IUPAC name is 6-methyl-2,3-dihydro-1,4-oxathiine-5-carbonyl azide.

Molecular Properties

Compound Name6-methyl-2,3-dihydro-1,4-oxathiine-5-carbonyl azide
PubChem CID13181303
Molecular FormulaC6H7N3O2S
Molecular Weight185.21 g/mol
Exact Mass185.03
IUPAC Name6-methyl-2,3-dihydro-1,4-oxathiine-5-carbonyl azide
SMILESCC1=C(C(=O)N=[N+]=[N-])SCCO1
InChIInChI=1S/C6H7N3O2S/c1-4-5(6(10)8-9-7)12-3-2-11-4/h2-3H2,1H3
InChIKeyCKSVNUGGZFBYTI-UHFFFAOYSA-N
XLogP1.82
TPSA75.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.21
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-2,3-dihydro-1,4-oxathiine-5-carbonyl azide?
The IUPAC name of 6-methyl-2,3-dihydro-1,4-oxathiine-5-carbonyl azide (CID 13181303) is 6-methyl-2,3-dihydro-1,4-oxathiine-5-carbonyl azide.
What is the SMILES notation for 6-methyl-2,3-dihydro-1,4-oxathiine-5-carbonyl azide?
The canonical SMILES for 6-methyl-2,3-dihydro-1,4-oxathiine-5-carbonyl azide is CC1=C(C(=O)N=[N+]=[N-])SCCO1.
What is the InChIKey of 6-methyl-2,3-dihydro-1,4-oxathiine-5-carbonyl azide?
The InChIKey is CKSVNUGGZFBYTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N3O2S/c1-4-5(6(10)8-9-7)12-3-2-11-4/h2-3H2,1H3.
What are the key properties of 6-methyl-2,3-dihydro-1,4-oxathiine-5-carbonyl azide?
6-methyl-2,3-dihydro-1,4-oxathiine-5-carbonyl azide has a molecular weight of 185.21 g/mol, XLogP of 1.82, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2,3-dihydro-1,4-oxathiine-5-carbonyl azide is sourced from PubChem (CID 13181303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).