(2-morpholin-4-yl-2-oxoethyl) thiocyanate

C7H10N2O2S — CID 23883586

IUPAC(2-morpholin-4-yl-2-oxoethyl) thiocyanate
SMILESN#CSCC(=O)N1CCOCC1
InChIInChI=1S/C7H10N2O2S/c8-6-12-5-7(10)9-1-3-11-4-2-9/h1-5H2
InChIKeyXOJVCLOSGCWNCN-UHFFFAOYSA-N
MW186.24 g/mol
LogP0.06
Rot. Bonds2

About (2-morpholin-4-yl-2-oxoethyl) thiocyanate

(2-morpholin-4-yl-2-oxoethyl) thiocyanate (PubChem CID 23883586) has the molecular formula C7H10N2O2S and a molecular weight of 186.24 g/mol. Its IUPAC name is (2-morpholin-4-yl-2-oxoethyl) thiocyanate.

Molecular Properties

Compound Name(2-morpholin-4-yl-2-oxoethyl) thiocyanate
PubChem CID23883586
Molecular FormulaC7H10N2O2S
Molecular Weight186.24 g/mol
Exact Mass186.05
IUPAC Name(2-morpholin-4-yl-2-oxoethyl) thiocyanate
SMILESN#CSCC(=O)N1CCOCC1
InChIInChI=1S/C7H10N2O2S/c8-6-12-5-7(10)9-1-3-11-4-2-9/h1-5H2
InChIKeyXOJVCLOSGCWNCN-UHFFFAOYSA-N
XLogP0.06
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.24
LogP ≤ 50.06
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-morpholin-4-yl-2-oxoethyl) thiocyanate?
The IUPAC name of (2-morpholin-4-yl-2-oxoethyl) thiocyanate (CID 23883586) is (2-morpholin-4-yl-2-oxoethyl) thiocyanate.
What is the SMILES notation for (2-morpholin-4-yl-2-oxoethyl) thiocyanate?
The canonical SMILES for (2-morpholin-4-yl-2-oxoethyl) thiocyanate is N#CSCC(=O)N1CCOCC1.
What is the InChIKey of (2-morpholin-4-yl-2-oxoethyl) thiocyanate?
The InChIKey is XOJVCLOSGCWNCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O2S/c8-6-12-5-7(10)9-1-3-11-4-2-9/h1-5H2.
What are the key properties of (2-morpholin-4-yl-2-oxoethyl) thiocyanate?
(2-morpholin-4-yl-2-oxoethyl) thiocyanate has a molecular weight of 186.24 g/mol, XLogP of 0.06, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-morpholin-4-yl-2-oxoethyl) thiocyanate is sourced from PubChem (CID 23883586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).