Diphenylphosphorylthioformic acid morpholide

C17H18NO2PS — CID 12077037

IUPACdiphenylphosphoryl(morpholin-4-yl)methanethione
SMILESC1COCCN1C(=S)P(=O)(C2=CC=CC=C2)C3=CC=CC=C3
InChIInChI=1S/C17H18NO2PS/c19-21(15-7-3-1-4-8-15,16-9-5-2-6-10-16)17(22)18-11-13-20-14-12-18/h1-10H,11-14H2
InChIKeyCHWQQBTUPRYXAW-UHFFFAOYSA-N
MW331.40 g/mol
LogP2.50
Rot. Bonds3

About Diphenylphosphorylthioformic acid morpholide

Diphenylphosphorylthioformic acid morpholide (PubChem CID 12077037) has the molecular formula C17H18NO2PS and a molecular weight of 331.40 g/mol. Its IUPAC name is diphenylphosphoryl(morpholin-4-yl)methanethione.

Molecular Properties

Compound NameDiphenylphosphorylthioformic acid morpholide
PubChem CID12077037
Molecular FormulaC17H18NO2PS
Molecular Weight331.40 g/mol
Exact Mass331.08
IUPAC Namediphenylphosphoryl(morpholin-4-yl)methanethione
SMILESC1COCCN1C(=S)P(=O)(C2=CC=CC=C2)C3=CC=CC=C3
InChIInChI=1S/C17H18NO2PS/c19-21(15-7-3-1-4-8-15,16-9-5-2-6-10-16)17(22)18-11-13-20-14-12-18/h1-10H,11-14H2
InChIKeyCHWQQBTUPRYXAW-UHFFFAOYSA-N
XLogP2.50
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity402

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of Diphenylphosphorylthioformic acid morpholide?
The IUPAC name of Diphenylphosphorylthioformic acid morpholide (CID 12077037) is diphenylphosphoryl(morpholin-4-yl)methanethione.
What is the SMILES notation for Diphenylphosphorylthioformic acid morpholide?
The canonical SMILES for Diphenylphosphorylthioformic acid morpholide is C1COCCN1C(=S)P(=O)(C2=CC=CC=C2)C3=CC=CC=C3.
What is the InChIKey of Diphenylphosphorylthioformic acid morpholide?
The InChIKey is CHWQQBTUPRYXAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18NO2PS/c19-21(15-7-3-1-4-8-15,16-9-5-2-6-10-16)17(22)18-11-13-20-14-12-18/h1-10H,11-14H2.
What are the key properties of Diphenylphosphorylthioformic acid morpholide?
Diphenylphosphorylthioformic acid morpholide has a molecular weight of 331.40 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for Diphenylphosphorylthioformic acid morpholide is sourced from PubChem (CID 12077037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).