O-phenyl morpholine-4-carbothioate

C11H13NO2S — CID 12630746

IUPACO-phenyl morpholine-4-carbothioate
SMILESS=C(Oc1ccccc1)N1CCOCC1
InChIInChI=1S/C11H13NO2S/c15-11(12-6-8-13-9-7-12)14-10-4-2-1-3-5-10/h1-5H,6-9H2
InChIKeyHBKSEYHMIVUXBX-UHFFFAOYSA-N
MW223.30 g/mol
LogP1.68
Rot. Bonds1

About O-phenyl morpholine-4-carbothioate

O-phenyl morpholine-4-carbothioate (PubChem CID 12630746) has the molecular formula C11H13NO2S and a molecular weight of 223.30 g/mol. Its IUPAC name is O-phenyl morpholine-4-carbothioate.

Molecular Properties

Compound NameO-phenyl morpholine-4-carbothioate
PubChem CID12630746
Molecular FormulaC11H13NO2S
Molecular Weight223.30 g/mol
Exact Mass223.07
IUPAC NameO-phenyl morpholine-4-carbothioate
SMILESS=C(Oc1ccccc1)N1CCOCC1
InChIInChI=1S/C11H13NO2S/c15-11(12-6-8-13-9-7-12)14-10-4-2-1-3-5-10/h1-5H,6-9H2
InChIKeyHBKSEYHMIVUXBX-UHFFFAOYSA-N
XLogP1.68
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.30
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of O-phenyl morpholine-4-carbothioate?
The IUPAC name of O-phenyl morpholine-4-carbothioate (CID 12630746) is O-phenyl morpholine-4-carbothioate.
What is the SMILES notation for O-phenyl morpholine-4-carbothioate?
The canonical SMILES for O-phenyl morpholine-4-carbothioate is S=C(Oc1ccccc1)N1CCOCC1.
What is the InChIKey of O-phenyl morpholine-4-carbothioate?
The InChIKey is HBKSEYHMIVUXBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2S/c15-11(12-6-8-13-9-7-12)14-10-4-2-1-3-5-10/h1-5H,6-9H2.
What are the key properties of O-phenyl morpholine-4-carbothioate?
O-phenyl morpholine-4-carbothioate has a molecular weight of 223.30 g/mol, XLogP of 1.68, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-phenyl morpholine-4-carbothioate is sourced from PubChem (CID 12630746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).