2-nitromethylenetetrahydro-2H-1,3-thiazine

HCID 42853CAS 58842-20-9

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Basic information

Standard SMILES: O=[N+]([O-])C=C1NCCCS1
InChIKey: LZTIMERBDGGAJD-UHFFFAOYSA-N
Molecular formula: C5H8N2O2S
Average molar mass: 160.2 g/mol
Monoisotopic mass: 160.0306485

Overview

See also: Nithiazine (annotation moved to).

Names & identifiers

Preferred name: 2-nitromethylenetetrahydro-2H-1,3-thiazine
IUPAC: 2-(nitromethylidene)-1,3-thiazinane

Names & synonyms

CHEMBL3138618Oprea1_677887SCHEMBL2122718LZTIMERBDGGAJD-UHFFFAOYSA-N1346557-80-92-(nitromethylene)-1,3-thiazinaneICA84220BDBM50487977tetrahydro-2-(nitromethylene)-1,3thiazine2-nitromethylenetetrahydro-2H-1,3-thiazinetetrahydro-2-(nitromethylene)-1,3-thiazine2-nitromethylene-tetrahydro-2H-1,3-thiazine

Show more names

2-(nitromethylene)-tetrahydro-2H-1,3-thiazinetetrahydro-2--(nitromethylene)-2H-1,3-thiazine

Database identifiers

CAS: 58842-20-9
PubChem CID: 42853
DTXSID: DTXSID7034256
ChEMBL: CHEMBL3138618

Properties

Computed structural properties

XLogP: 1.2
Topological polar surface area: 83.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 0
Heavy atoms: 10
Formal charge: 0
Complexity: 164

Related reactions

49 records

New reaction record

HRID 86526As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 135718As reactantTraining data from https://doi.org/10.1039/C8SC04228D (9/10)

HRID 137649As reactantTraining data from https://doi.org/10.1039/C8SC04228D (9/10)

HRID 165479As reactantTraining data from https://doi.org/10.1039/C8SC04228D (9/10)

HRID 171095As productTraining data from https://doi.org/10.1039/C8SC04228D (9/10)

HRID 183345As reactantTraining data from https://doi.org/10.1039/C8SC04228D (6/10)

HRID 258548As productuspto-grants-1977_07

HRID 258550As productuspto-grants-1977_07

Linked notes

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