(2E)-2-[nitro-[(E)-nitro(1,3-thiazinan-2-ylidene)methyl]sulfanylmethylidene]-1,3-thiazinane

C10H14N4O4S3 — CID 88720832

IUPAC(2E)-2-[nitro-[(E)-nitro(1,3-thiazinan-2-ylidene)methyl]sulfanylmethylidene]-1,3-thiazinane
SMILESO=[N+]([O-])/C(S/C(=C1\NCCCS1)[N+](=O)[O-])=C1/NCCCS1
InChIInChI=1S/C10H14N4O4S3/c15-13(16)9(7-11-3-1-5-19-7)21-10(14(17)18)8-12-4-2-6-20-8/h11-12H,1-6H2/b9-7+,10-8+
InChIKeyNEHFWGORDRLUCX-FIFLTTCUSA-N
MW350.45 g/mol
LogP1.98
Rot. Bonds4

About (2E)-2-[nitro-[(E)-nitro(1,3-thiazinan-2-ylidene)methyl]sulfanylmethylidene]-1,3-thiazinane

(2E)-2-[nitro-[(E)-nitro(1,3-thiazinan-2-ylidene)methyl]sulfanylmethylidene]-1,3-thiazinane (PubChem CID 88720832) has the molecular formula C10H14N4O4S3 and a molecular weight of 350.45 g/mol. Its IUPAC name is (2E)-2-[nitro-[(E)-nitro(1,3-thiazinan-2-ylidene)methyl]sulfanylmethylidene]-1,3-thiazinane.

Molecular Properties

Compound Name(2E)-2-[nitro-[(E)-nitro(1,3-thiazinan-2-ylidene)methyl]sulfanylmethylidene]-1,3-thiazinane
PubChem CID88720832
Molecular FormulaC10H14N4O4S3
Molecular Weight350.45 g/mol
Exact Mass350.02
IUPAC Name(2E)-2-[nitro-[(E)-nitro(1,3-thiazinan-2-ylidene)methyl]sulfanylmethylidene]-1,3-thiazinane
SMILESO=[N+]([O-])/C(S/C(=C1\NCCCS1)[N+](=O)[O-])=C1/NCCCS1
InChIInChI=1S/C10H14N4O4S3/c15-13(16)9(7-11-3-1-5-19-7)21-10(14(17)18)8-12-4-2-6-20-8/h11-12H,1-6H2/b9-7+,10-8+
InChIKeyNEHFWGORDRLUCX-FIFLTTCUSA-N
XLogP1.98
TPSA110.34 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.45
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[nitro-[(E)-nitro(1,3-thiazinan-2-ylidene)methyl]sulfanylmethylidene]-1,3-thiazinane?
The IUPAC name of (2E)-2-[nitro-[(E)-nitro(1,3-thiazinan-2-ylidene)methyl]sulfanylmethylidene]-1,3-thiazinane (CID 88720832) is (2E)-2-[nitro-[(E)-nitro(1,3-thiazinan-2-ylidene)methyl]sulfanylmethylidene]-1,3-thiazinane.
What is the SMILES notation for (2E)-2-[nitro-[(E)-nitro(1,3-thiazinan-2-ylidene)methyl]sulfanylmethylidene]-1,3-thiazinane?
The canonical SMILES for (2E)-2-[nitro-[(E)-nitro(1,3-thiazinan-2-ylidene)methyl]sulfanylmethylidene]-1,3-thiazinane is O=[N+]([O-])/C(S/C(=C1\NCCCS1)[N+](=O)[O-])=C1/NCCCS1.
What is the InChIKey of (2E)-2-[nitro-[(E)-nitro(1,3-thiazinan-2-ylidene)methyl]sulfanylmethylidene]-1,3-thiazinane?
The InChIKey is NEHFWGORDRLUCX-FIFLTTCUSA-N. The full InChI is InChI=1S/C10H14N4O4S3/c15-13(16)9(7-11-3-1-5-19-7)21-10(14(17)18)8-12-4-2-6-20-8/h11-12H,1-6H2/b9-7+,10-8+.
What are the key properties of (2E)-2-[nitro-[(E)-nitro(1,3-thiazinan-2-ylidene)methyl]sulfanylmethylidene]-1,3-thiazinane?
(2E)-2-[nitro-[(E)-nitro(1,3-thiazinan-2-ylidene)methyl]sulfanylmethylidene]-1,3-thiazinane has a molecular weight of 350.45 g/mol, XLogP of 1.98, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[nitro-[(E)-nitro(1,3-thiazinan-2-ylidene)methyl]sulfanylmethylidene]-1,3-thiazinane is sourced from PubChem (CID 88720832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).