2-morpholin-4-ylethyl thiocyanate

C7H12N2OS — CID 59595122

IUPAC2-morpholin-4-ylethyl thiocyanate
SMILESN#CSCCN1CCOCC1
InChIInChI=1S/C7H12N2OS/c8-7-11-6-3-9-1-4-10-5-2-9/h1-6H2
InChIKeyKCDDEZCGNGVPKP-UHFFFAOYSA-N
MW172.25 g/mol
LogP0.53
Rot. Bonds3

About 2-morpholin-4-ylethyl thiocyanate

2-morpholin-4-ylethyl thiocyanate (PubChem CID 59595122) has the molecular formula C7H12N2OS and a molecular weight of 172.25 g/mol. Its IUPAC name is 2-morpholin-4-ylethyl thiocyanate.

Molecular Properties

Compound Name2-morpholin-4-ylethyl thiocyanate
PubChem CID59595122
Molecular FormulaC7H12N2OS
Molecular Weight172.25 g/mol
Exact Mass172.07
IUPAC Name2-morpholin-4-ylethyl thiocyanate
SMILESN#CSCCN1CCOCC1
InChIInChI=1S/C7H12N2OS/c8-7-11-6-3-9-1-4-10-5-2-9/h1-6H2
InChIKeyKCDDEZCGNGVPKP-UHFFFAOYSA-N
XLogP0.53
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-morpholin-4-ylethyl thiocyanate?
The IUPAC name of 2-morpholin-4-ylethyl thiocyanate (CID 59595122) is 2-morpholin-4-ylethyl thiocyanate.
What is the SMILES notation for 2-morpholin-4-ylethyl thiocyanate?
The canonical SMILES for 2-morpholin-4-ylethyl thiocyanate is N#CSCCN1CCOCC1.
What is the InChIKey of 2-morpholin-4-ylethyl thiocyanate?
The InChIKey is KCDDEZCGNGVPKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2OS/c8-7-11-6-3-9-1-4-10-5-2-9/h1-6H2.
What are the key properties of 2-morpholin-4-ylethyl thiocyanate?
2-morpholin-4-ylethyl thiocyanate has a molecular weight of 172.25 g/mol, XLogP of 0.53, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-morpholin-4-ylethyl thiocyanate is sourced from PubChem (CID 59595122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).