2-(3-ethyl-1,3-thiazinan-2-ylidene)-2-nitroacetic acid

C8H12N2O4S — CID 173413121

IUPAC2-(3-ethyl-1,3-thiazinan-2-ylidene)-2-nitroacetic acid
SMILESCCN1CCCSC1=C(C(=O)O)[N+](=O)[O-]
InChIInChI=1S/C8H12N2O4S/c1-2-9-4-3-5-15-7(9)6(8(11)12)10(13)14/h2-5H2,1H3,(H,11,12)
InChIKeyAUTNBKLQSMKZMA-UHFFFAOYSA-N
MW232.26 g/mol
LogP0.98
Rot. Bonds3

About 2-(3-ethyl-1,3-thiazinan-2-ylidene)-2-nitroacetic acid

2-(3-ethyl-1,3-thiazinan-2-ylidene)-2-nitroacetic acid (PubChem CID 173413121) has the molecular formula C8H12N2O4S and a molecular weight of 232.26 g/mol. Its IUPAC name is 2-(3-ethyl-1,3-thiazinan-2-ylidene)-2-nitroacetic acid.

Molecular Properties

Compound Name2-(3-ethyl-1,3-thiazinan-2-ylidene)-2-nitroacetic acid
PubChem CID173413121
Molecular FormulaC8H12N2O4S
Molecular Weight232.26 g/mol
Exact Mass232.05
IUPAC Name2-(3-ethyl-1,3-thiazinan-2-ylidene)-2-nitroacetic acid
SMILESCCN1CCCSC1=C(C(=O)O)[N+](=O)[O-]
InChIInChI=1S/C8H12N2O4S/c1-2-9-4-3-5-15-7(9)6(8(11)12)10(13)14/h2-5H2,1H3,(H,11,12)
InChIKeyAUTNBKLQSMKZMA-UHFFFAOYSA-N
XLogP0.98
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.26
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'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-(3-ethyl-1,3-thiazinan-2-ylidene)-2-nitroacetic acid?
The IUPAC name of 2-(3-ethyl-1,3-thiazinan-2-ylidene)-2-nitroacetic acid (CID 173413121) is 2-(3-ethyl-1,3-thiazinan-2-ylidene)-2-nitroacetic acid.
What is the SMILES notation for 2-(3-ethyl-1,3-thiazinan-2-ylidene)-2-nitroacetic acid?
The canonical SMILES for 2-(3-ethyl-1,3-thiazinan-2-ylidene)-2-nitroacetic acid is CCN1CCCSC1=C(C(=O)O)[N+](=O)[O-].
What is the InChIKey of 2-(3-ethyl-1,3-thiazinan-2-ylidene)-2-nitroacetic acid?
The InChIKey is AUTNBKLQSMKZMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O4S/c1-2-9-4-3-5-15-7(9)6(8(11)12)10(13)14/h2-5H2,1H3,(H,11,12).
What are the key properties of 2-(3-ethyl-1,3-thiazinan-2-ylidene)-2-nitroacetic acid?
2-(3-ethyl-1,3-thiazinan-2-ylidene)-2-nitroacetic acid has a molecular weight of 232.26 g/mol, XLogP of 0.98, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethyl-1,3-thiazinan-2-ylidene)-2-nitroacetic acid is sourced from PubChem (CID 173413121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).