2-(1-nitrobutylidene)-1,3-thiazinane

C8H14N2O2S — CID 70458405

IUPAC2-(1-nitrobutylidene)-1,3-thiazinane
SMILESCCCC(=C1NCCCS1)[N+](=O)[O-]
InChIInChI=1S/C8H14N2O2S/c1-2-4-7(10(11)12)8-9-5-3-6-13-8/h9H,2-6H2,1H3
InChIKeyULWDDARHPXXFLW-UHFFFAOYSA-N
MW202.28 g/mol
LogP1.96
Rot. Bonds3

About 2-(1-nitrobutylidene)-1,3-thiazinane

2-(1-nitrobutylidene)-1,3-thiazinane (PubChem CID 70458405) has the molecular formula C8H14N2O2S and a molecular weight of 202.28 g/mol. Its IUPAC name is 2-(1-nitrobutylidene)-1,3-thiazinane.

Molecular Properties

Compound Name2-(1-nitrobutylidene)-1,3-thiazinane
PubChem CID70458405
Molecular FormulaC8H14N2O2S
Molecular Weight202.28 g/mol
Exact Mass202.08
IUPAC Name2-(1-nitrobutylidene)-1,3-thiazinane
SMILESCCCC(=C1NCCCS1)[N+](=O)[O-]
InChIInChI=1S/C8H14N2O2S/c1-2-4-7(10(11)12)8-9-5-3-6-13-8/h9H,2-6H2,1H3
InChIKeyULWDDARHPXXFLW-UHFFFAOYSA-N
XLogP1.96
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.28
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-(1-nitrobutylidene)-1,3-thiazinane?
The IUPAC name of 2-(1-nitrobutylidene)-1,3-thiazinane (CID 70458405) is 2-(1-nitrobutylidene)-1,3-thiazinane.
What is the SMILES notation for 2-(1-nitrobutylidene)-1,3-thiazinane?
The canonical SMILES for 2-(1-nitrobutylidene)-1,3-thiazinane is CCCC(=C1NCCCS1)[N+](=O)[O-].
What is the InChIKey of 2-(1-nitrobutylidene)-1,3-thiazinane?
The InChIKey is ULWDDARHPXXFLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O2S/c1-2-4-7(10(11)12)8-9-5-3-6-13-8/h9H,2-6H2,1H3.
What are the key properties of 2-(1-nitrobutylidene)-1,3-thiazinane?
2-(1-nitrobutylidene)-1,3-thiazinane has a molecular weight of 202.28 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-nitrobutylidene)-1,3-thiazinane is sourced from PubChem (CID 70458405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).