3-benzyl-2-[chloro(nitro)methylidene]-1,3-thiazinane

C12H13ClN2O2S — CID 154146559

IUPAC3-benzyl-2-[chloro(nitro)methylidene]-1,3-thiazinane
SMILESO=[N+]([O-])C(Cl)=C1SCCCN1Cc1ccccc1
InChIInChI=1S/C12H13ClN2O2S/c13-11(15(16)17)12-14(7-4-8-18-12)9-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2
InChIKeyDMJWWTCMZGZWKB-UHFFFAOYSA-N
MW284.77 g/mol
LogP3.27
Rot. Bonds3

About 3-benzyl-2-[chloro(nitro)methylidene]-1,3-thiazinane

3-benzyl-2-[chloro(nitro)methylidene]-1,3-thiazinane (PubChem CID 154146559) has the molecular formula C12H13ClN2O2S and a molecular weight of 284.77 g/mol. Its IUPAC name is 3-benzyl-2-[chloro(nitro)methylidene]-1,3-thiazinane.

Molecular Properties

Compound Name3-benzyl-2-[chloro(nitro)methylidene]-1,3-thiazinane
PubChem CID154146559
Molecular FormulaC12H13ClN2O2S
Molecular Weight284.77 g/mol
Exact Mass284.04
IUPAC Name3-benzyl-2-[chloro(nitro)methylidene]-1,3-thiazinane
SMILESO=[N+]([O-])C(Cl)=C1SCCCN1Cc1ccccc1
InChIInChI=1S/C12H13ClN2O2S/c13-11(15(16)17)12-14(7-4-8-18-12)9-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2
InChIKeyDMJWWTCMZGZWKB-UHFFFAOYSA-N
XLogP3.27
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.77
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-benzyl-2-[chloro(nitro)methylidene]-1,3-thiazinane 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 3-benzyl-2-[chloro(nitro)methylidene]-1,3-thiazinane?
The IUPAC name of 3-benzyl-2-[chloro(nitro)methylidene]-1,3-thiazinane (CID 154146559) is 3-benzyl-2-[chloro(nitro)methylidene]-1,3-thiazinane.
What is the SMILES notation for 3-benzyl-2-[chloro(nitro)methylidene]-1,3-thiazinane?
The canonical SMILES for 3-benzyl-2-[chloro(nitro)methylidene]-1,3-thiazinane is O=[N+]([O-])C(Cl)=C1SCCCN1Cc1ccccc1.
What is the InChIKey of 3-benzyl-2-[chloro(nitro)methylidene]-1,3-thiazinane?
The InChIKey is DMJWWTCMZGZWKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O2S/c13-11(15(16)17)12-14(7-4-8-18-12)9-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2.
What are the key properties of 3-benzyl-2-[chloro(nitro)methylidene]-1,3-thiazinane?
3-benzyl-2-[chloro(nitro)methylidene]-1,3-thiazinane has a molecular weight of 284.77 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-2-[chloro(nitro)methylidene]-1,3-thiazinane is sourced from PubChem (CID 154146559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).