2-sulfanylethyl 2-nitro-2-(1,3-oxazinan-2-ylidene)acetate

C8H12N2O5S — CID 157053980

IUPAC2-sulfanylethyl 2-nitro-2-(1,3-oxazinan-2-ylidene)acetate
SMILESO=C(OCCS)C(=C1NCCCO1)[N+](=O)[O-]
InChIInChI=1S/C8H12N2O5S/c11-8(15-4-5-16)6(10(12)13)7-9-2-1-3-14-7/h9,16H,1-5H2
InChIKeyWJHGESGYMRHQEN-UHFFFAOYSA-N
MW248.26 g/mol
LogP-0.08
Rot. Bonds4

About 2-sulfanylethyl 2-nitro-2-(1,3-oxazinan-2-ylidene)acetate

2-sulfanylethyl 2-nitro-2-(1,3-oxazinan-2-ylidene)acetate (PubChem CID 157053980) has the molecular formula C8H12N2O5S and a molecular weight of 248.26 g/mol. Its IUPAC name is 2-sulfanylethyl 2-nitro-2-(1,3-oxazinan-2-ylidene)acetate.

Molecular Properties

Compound Name2-sulfanylethyl 2-nitro-2-(1,3-oxazinan-2-ylidene)acetate
PubChem CID157053980
Molecular FormulaC8H12N2O5S
Molecular Weight248.26 g/mol
Exact Mass248.05
IUPAC Name2-sulfanylethyl 2-nitro-2-(1,3-oxazinan-2-ylidene)acetate
SMILESO=C(OCCS)C(=C1NCCCO1)[N+](=O)[O-]
InChIInChI=1S/C8H12N2O5S/c11-8(15-4-5-16)6(10(12)13)7-9-2-1-3-14-7/h9,16H,1-5H2
InChIKeyWJHGESGYMRHQEN-UHFFFAOYSA-N
XLogP-0.08
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.26
LogP ≤ 5-0.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-sulfanylethyl 2-nitro-2-(1,3-oxazinan-2-ylidene)acetate?
The IUPAC name of 2-sulfanylethyl 2-nitro-2-(1,3-oxazinan-2-ylidene)acetate (CID 157053980) is 2-sulfanylethyl 2-nitro-2-(1,3-oxazinan-2-ylidene)acetate.
What is the SMILES notation for 2-sulfanylethyl 2-nitro-2-(1,3-oxazinan-2-ylidene)acetate?
The canonical SMILES for 2-sulfanylethyl 2-nitro-2-(1,3-oxazinan-2-ylidene)acetate is O=C(OCCS)C(=C1NCCCO1)[N+](=O)[O-].
What is the InChIKey of 2-sulfanylethyl 2-nitro-2-(1,3-oxazinan-2-ylidene)acetate?
The InChIKey is WJHGESGYMRHQEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O5S/c11-8(15-4-5-16)6(10(12)13)7-9-2-1-3-14-7/h9,16H,1-5H2.
What are the key properties of 2-sulfanylethyl 2-nitro-2-(1,3-oxazinan-2-ylidene)acetate?
2-sulfanylethyl 2-nitro-2-(1,3-oxazinan-2-ylidene)acetate has a molecular weight of 248.26 g/mol, XLogP of -0.08, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanylethyl 2-nitro-2-(1,3-oxazinan-2-ylidene)acetate is sourced from PubChem (CID 157053980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).