(4-acetyl-2-nitrothiophen-3-yl) thiocyanate

C7H4N2O3S2 — CID 129085510

IUPAC(4-acetyl-2-nitrothiophen-3-yl) thiocyanate
SMILESCC(=O)c1csc([N+](=O)[O-])c1SC#N
InChIInChI=1S/C7H4N2O3S2/c1-4(10)5-2-13-7(9(11)12)6(5)14-3-8/h2H,1H3
InChIKeyPVBIMBPUNNMIRU-UHFFFAOYSA-N
MW228.25 g/mol
LogP2.43
Rot. Bonds3

About (4-acetyl-2-nitrothiophen-3-yl) thiocyanate

(4-acetyl-2-nitrothiophen-3-yl) thiocyanate (PubChem CID 129085510) has the molecular formula C7H4N2O3S2 and a molecular weight of 228.25 g/mol. Its IUPAC name is (4-acetyl-2-nitrothiophen-3-yl) thiocyanate.

Molecular Properties

Compound Name(4-acetyl-2-nitrothiophen-3-yl) thiocyanate
PubChem CID129085510
Molecular FormulaC7H4N2O3S2
Molecular Weight228.25 g/mol
Exact Mass227.97
IUPAC Name(4-acetyl-2-nitrothiophen-3-yl) thiocyanate
SMILESCC(=O)c1csc([N+](=O)[O-])c1SC#N
InChIInChI=1S/C7H4N2O3S2/c1-4(10)5-2-13-7(9(11)12)6(5)14-3-8/h2H,1H3
InChIKeyPVBIMBPUNNMIRU-UHFFFAOYSA-N
XLogP2.43
TPSA84.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', '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 (4-acetyl-2-nitrothiophen-3-yl) thiocyanate?
The IUPAC name of (4-acetyl-2-nitrothiophen-3-yl) thiocyanate (CID 129085510) is (4-acetyl-2-nitrothiophen-3-yl) thiocyanate.
What is the SMILES notation for (4-acetyl-2-nitrothiophen-3-yl) thiocyanate?
The canonical SMILES for (4-acetyl-2-nitrothiophen-3-yl) thiocyanate is CC(=O)c1csc([N+](=O)[O-])c1SC#N.
What is the InChIKey of (4-acetyl-2-nitrothiophen-3-yl) thiocyanate?
The InChIKey is PVBIMBPUNNMIRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4N2O3S2/c1-4(10)5-2-13-7(9(11)12)6(5)14-3-8/h2H,1H3.
What are the key properties of (4-acetyl-2-nitrothiophen-3-yl) thiocyanate?
(4-acetyl-2-nitrothiophen-3-yl) thiocyanate has a molecular weight of 228.25 g/mol, XLogP of 2.43, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetyl-2-nitrothiophen-3-yl) thiocyanate is sourced from PubChem (CID 129085510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).