(4-methylmorpholin-2-yl)methyl thiocyanate

C7H12N2OS — CID 155418362

IUPAC(4-methylmorpholin-2-yl)methyl thiocyanate
SMILESCN1CCOC(CSC#N)C1
InChIInChI=1S/C7H12N2OS/c1-9-2-3-10-7(4-9)5-11-6-8/h7H,2-5H2,1H3
InChIKeyYUZLCLPYZOAECY-UHFFFAOYSA-N
MW172.25 g/mol
LogP0.53
Rot. Bonds2

About (4-methylmorpholin-2-yl)methyl thiocyanate

(4-methylmorpholin-2-yl)methyl thiocyanate (PubChem CID 155418362) has the molecular formula C7H12N2OS and a molecular weight of 172.25 g/mol. Its IUPAC name is (4-methylmorpholin-2-yl)methyl thiocyanate.

Molecular Properties

Compound Name(4-methylmorpholin-2-yl)methyl thiocyanate
PubChem CID155418362
Molecular FormulaC7H12N2OS
Molecular Weight172.25 g/mol
Exact Mass172.07
IUPAC Name(4-methylmorpholin-2-yl)methyl thiocyanate
SMILESCN1CCOC(CSC#N)C1
InChIInChI=1S/C7H12N2OS/c1-9-2-3-10-7(4-9)5-11-6-8/h7H,2-5H2,1H3
InChIKeyYUZLCLPYZOAECY-UHFFFAOYSA-N
XLogP0.53
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.25
LogP ≤ 50.53
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 (4-methylmorpholin-2-yl)methyl thiocyanate?
The IUPAC name of (4-methylmorpholin-2-yl)methyl thiocyanate (CID 155418362) is (4-methylmorpholin-2-yl)methyl thiocyanate.
What is the SMILES notation for (4-methylmorpholin-2-yl)methyl thiocyanate?
The canonical SMILES for (4-methylmorpholin-2-yl)methyl thiocyanate is CN1CCOC(CSC#N)C1.
What is the InChIKey of (4-methylmorpholin-2-yl)methyl thiocyanate?
The InChIKey is YUZLCLPYZOAECY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2OS/c1-9-2-3-10-7(4-9)5-11-6-8/h7H,2-5H2,1H3.
What are the key properties of (4-methylmorpholin-2-yl)methyl thiocyanate?
(4-methylmorpholin-2-yl)methyl thiocyanate has a molecular weight of 172.25 g/mol, XLogP of 0.53, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylmorpholin-2-yl)methyl thiocyanate is sourced from PubChem (CID 155418362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).