(4-nitrophenyl) 6-oxothiane-2-carboxylate

C12H11NO5S — CID 15485393

IUPAC(4-nitrophenyl) 6-oxothiane-2-carboxylate
SMILESO=C1CCCC(C(=O)Oc2ccc([N+](=O)[O-])cc2)S1
InChIInChI=1S/C12H11NO5S/c14-11-3-1-2-10(19-11)12(15)18-9-6-4-8(5-7-9)13(16)17/h4-7,10H,1-3H2
InChIKeyJWLAPEQSWKGAPH-UHFFFAOYSA-N
MW281.29 g/mol
LogP2.31
Rot. Bonds3

About (4-nitrophenyl) 6-oxothiane-2-carboxylate

(4-nitrophenyl) 6-oxothiane-2-carboxylate (PubChem CID 15485393) has the molecular formula C12H11NO5S and a molecular weight of 281.29 g/mol. Its IUPAC name is (4-nitrophenyl) 6-oxothiane-2-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl) 6-oxothiane-2-carboxylate
PubChem CID15485393
Molecular FormulaC12H11NO5S
Molecular Weight281.29 g/mol
Exact Mass281.04
IUPAC Name(4-nitrophenyl) 6-oxothiane-2-carboxylate
SMILESO=C1CCCC(C(=O)Oc2ccc([N+](=O)[O-])cc2)S1
InChIInChI=1S/C12H11NO5S/c14-11-3-1-2-10(19-11)12(15)18-9-6-4-8(5-7-9)13(16)17/h4-7,10H,1-3H2
InChIKeyJWLAPEQSWKGAPH-UHFFFAOYSA-N
XLogP2.31
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.29
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4-nitrophenyl) 6-oxothiane-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-nitrophenyl) (2S)-oxirane-2-carboxylate
CID 134880834
[(1R,2R)-2-aminocyclopentyl] (4-nitrophenyl) carbonate
CID 163959997
(4-nitrophenyl) 1-carbamoylpiperidine-4-carboxylate
CID 22716634
1-O-benzyl 2-O-(4-nitrophenyl) 5-oxopyrrolidine-1,2-dicarboxylate
CID 12850937
sodium (4-nitrophenyl) carbonate
CID 172808838
(4-nitrophenyl) bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 86066030
(4-nitrophenyl) (2Z)-2-(2-oxocyclobutylidene)acetate
CID 135069142
1,5-bis(4-nitrophenoxy)cyclooctane
CID 9437151
bis(4-nitrophenyl) cubane-1,4-dicarboxylate
CID 10670458
(4-cyclohexylphenyl) 4-nitrobenzoate
CID 806409
(2S)-1-(4-nitrophenoxy)carbonylpyrrolidine-2-carboxylic acid
CID 67520815
acetic acid;(4-nitrophenyl) hydrogen carbonate
CID 175389451

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) 6-oxothiane-2-carboxylate?
The IUPAC name of (4-nitrophenyl) 6-oxothiane-2-carboxylate (CID 15485393) is (4-nitrophenyl) 6-oxothiane-2-carboxylate.
What is the SMILES notation for (4-nitrophenyl) 6-oxothiane-2-carboxylate?
The canonical SMILES for (4-nitrophenyl) 6-oxothiane-2-carboxylate is O=C1CCCC(C(=O)Oc2ccc([N+](=O)[O-])cc2)S1.
What is the InChIKey of (4-nitrophenyl) 6-oxothiane-2-carboxylate?
The InChIKey is JWLAPEQSWKGAPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO5S/c14-11-3-1-2-10(19-11)12(15)18-9-6-4-8(5-7-9)13(16)17/h4-7,10H,1-3H2.
What are the key properties of (4-nitrophenyl) 6-oxothiane-2-carboxylate?
(4-nitrophenyl) 6-oxothiane-2-carboxylate has a molecular weight of 281.29 g/mol, XLogP of 2.31, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) 6-oxothiane-2-carboxylate is sourced from PubChem (CID 15485393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).