(2-oxo-2-thiophen-2-ylethyl) thiocyanate

C7H5NOS2 — CID 4000219

IUPAC(2-oxo-2-thiophen-2-ylethyl) thiocyanate
SMILESN#CSCC(=O)c1cccs1
InChIInChI=1S/C7H5NOS2/c8-5-10-4-6(9)7-2-1-3-11-7/h1-3H,4H2
InChIKeyIUIZVMMQXBXFLR-UHFFFAOYSA-N
MW183.26 g/mol
LogP2.15
Rot. Bonds3

About (2-oxo-2-thiophen-2-ylethyl) thiocyanate

(2-oxo-2-thiophen-2-ylethyl) thiocyanate (PubChem CID 4000219) has the molecular formula C7H5NOS2 and a molecular weight of 183.26 g/mol. Its IUPAC name is (2-oxo-2-thiophen-2-ylethyl) thiocyanate.

Molecular Properties

Compound Name(2-oxo-2-thiophen-2-ylethyl) thiocyanate
PubChem CID4000219
Molecular FormulaC7H5NOS2
Molecular Weight183.26 g/mol
Exact Mass182.98
IUPAC Name(2-oxo-2-thiophen-2-ylethyl) thiocyanate
SMILESN#CSCC(=O)c1cccs1
InChIInChI=1S/C7H5NOS2/c8-5-10-4-6(9)7-2-1-3-11-7/h1-3H,4H2
InChIKeyIUIZVMMQXBXFLR-UHFFFAOYSA-N
XLogP2.15
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.26
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-oxo-2-thiophen-2-ylethyl) thiocyanate?
The IUPAC name of (2-oxo-2-thiophen-2-ylethyl) thiocyanate (CID 4000219) is (2-oxo-2-thiophen-2-ylethyl) thiocyanate.
What is the SMILES notation for (2-oxo-2-thiophen-2-ylethyl) thiocyanate?
The canonical SMILES for (2-oxo-2-thiophen-2-ylethyl) thiocyanate is N#CSCC(=O)c1cccs1.
What is the InChIKey of (2-oxo-2-thiophen-2-ylethyl) thiocyanate?
The InChIKey is IUIZVMMQXBXFLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NOS2/c8-5-10-4-6(9)7-2-1-3-11-7/h1-3H,4H2.
What are the key properties of (2-oxo-2-thiophen-2-ylethyl) thiocyanate?
(2-oxo-2-thiophen-2-ylethyl) thiocyanate has a molecular weight of 183.26 g/mol, XLogP of 2.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-2-thiophen-2-ylethyl) thiocyanate is sourced from PubChem (CID 4000219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).