S-[(2E,4E)-6-nitro-5-(oxan-4-ylmethylamino)hepta-2,4,6-trien-2-yl]thiohydroxylamine

C13H21N3O3S — CID 146258940

IUPACS-[(2E,4E)-6-nitro-5-(oxan-4-ylmethylamino)hepta-2,4,6-trien-2-yl]thiohydroxylamine
SMILESC=C(/C(=C\C=C(/C)SN)NCC1CCOCC1)[N+](=O)[O-]
InChIInChI=1S/C13H21N3O3S/c1-10(20-14)3-4-13(11(2)16(17)18)15-9-12-5-7-19-8-6-12/h3-4,12,15H,2,5-9,14H2,1H3/b10-3+,13-4+
InChIKeyZVHIZRFRTNYDFN-HXBDABSOSA-N
MW299.40 g/mol
LogP2.19
Rot. Bonds7

About S-[(2E,4E)-6-nitro-5-(oxan-4-ylmethylamino)hepta-2,4,6-trien-2-yl]thiohydroxylamine

S-[(2E,4E)-6-nitro-5-(oxan-4-ylmethylamino)hepta-2,4,6-trien-2-yl]thiohydroxylamine (PubChem CID 146258940) has the molecular formula C13H21N3O3S and a molecular weight of 299.40 g/mol. Its IUPAC name is S-[(2E,4E)-6-nitro-5-(oxan-4-ylmethylamino)hepta-2,4,6-trien-2-yl]thiohydroxylamine.

Molecular Properties

Compound NameS-[(2E,4E)-6-nitro-5-(oxan-4-ylmethylamino)hepta-2,4,6-trien-2-yl]thiohydroxylamine
PubChem CID146258940
Molecular FormulaC13H21N3O3S
Molecular Weight299.40 g/mol
Exact Mass299.13
IUPAC NameS-[(2E,4E)-6-nitro-5-(oxan-4-ylmethylamino)hepta-2,4,6-trien-2-yl]thiohydroxylamine
SMILESC=C(/C(=C\C=C(/C)SN)NCC1CCOCC1)[N+](=O)[O-]
InChIInChI=1S/C13H21N3O3S/c1-10(20-14)3-4-13(11(2)16(17)18)15-9-12-5-7-19-8-6-12/h3-4,12,15H,2,5-9,14H2,1H3/b10-3+,13-4+
InChIKeyZVHIZRFRTNYDFN-HXBDABSOSA-N
XLogP2.19
TPSA90.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze S-[(2E,4E)-6-nitro-5-(oxan-4-ylmethylamino)hepta-2,4,6-trien-2-yl]thiohydroxylamine 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 S-[(2E,4E)-6-nitro-5-(oxan-4-ylmethylamino)hepta-2,4,6-trien-2-yl]thiohydroxylamine?
The IUPAC name of S-[(2E,4E)-6-nitro-5-(oxan-4-ylmethylamino)hepta-2,4,6-trien-2-yl]thiohydroxylamine (CID 146258940) is S-[(2E,4E)-6-nitro-5-(oxan-4-ylmethylamino)hepta-2,4,6-trien-2-yl]thiohydroxylamine.
What is the SMILES notation for S-[(2E,4E)-6-nitro-5-(oxan-4-ylmethylamino)hepta-2,4,6-trien-2-yl]thiohydroxylamine?
The canonical SMILES for S-[(2E,4E)-6-nitro-5-(oxan-4-ylmethylamino)hepta-2,4,6-trien-2-yl]thiohydroxylamine is C=C(/C(=C\C=C(/C)SN)NCC1CCOCC1)[N+](=O)[O-].
What is the InChIKey of S-[(2E,4E)-6-nitro-5-(oxan-4-ylmethylamino)hepta-2,4,6-trien-2-yl]thiohydroxylamine?
The InChIKey is ZVHIZRFRTNYDFN-HXBDABSOSA-N. The full InChI is InChI=1S/C13H21N3O3S/c1-10(20-14)3-4-13(11(2)16(17)18)15-9-12-5-7-19-8-6-12/h3-4,12,15H,2,5-9,14H2,1H3/b10-3+,13-4+.
What are the key properties of S-[(2E,4E)-6-nitro-5-(oxan-4-ylmethylamino)hepta-2,4,6-trien-2-yl]thiohydroxylamine?
S-[(2E,4E)-6-nitro-5-(oxan-4-ylmethylamino)hepta-2,4,6-trien-2-yl]thiohydroxylamine has a molecular weight of 299.40 g/mol, XLogP of 2.19, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(2E,4E)-6-nitro-5-(oxan-4-ylmethylamino)hepta-2,4,6-trien-2-yl]thiohydroxylamine is sourced from PubChem (CID 146258940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).