3-ethyl-2-phenyl-2-sulfanylidene-1,3,2lambda5-benzoxazaphosphinin-4-one

C15H14NO2PS — CID 3075714

IUPAC3-ethyl-2-phenyl-2-sulfanylidene-1,3,2lambda5-benzoxazaphosphinin-4-one
SMILESCCN1C(=O)c2ccccc2OP1(=S)c1ccccc1
InChIInChI=1S/C15H14NO2PS/c1-2-16-15(17)13-10-6-7-11-14(13)18-19(16,20)12-8-4-3-5-9-12/h3-11H,2H2,1H3
InChIKeyXEHNVPKEBQCTLE-UHFFFAOYSA-N
MW303.32 g/mol
LogP3.18
Rot. Bonds2

About 3-ethyl-2-phenyl-2-sulfanylidene-1,3,2lambda5-benzoxazaphosphinin-4-one

3-ethyl-2-phenyl-2-sulfanylidene-1,3,2lambda5-benzoxazaphosphinin-4-one (PubChem CID 3075714) has the molecular formula C15H14NO2PS and a molecular weight of 303.32 g/mol. Its IUPAC name is 3-ethyl-2-phenyl-2-sulfanylidene-1,3,2lambda5-benzoxazaphosphinin-4-one.

Molecular Properties

Compound Name3-ethyl-2-phenyl-2-sulfanylidene-1,3,2lambda5-benzoxazaphosphinin-4-one
PubChem CID3075714
Molecular FormulaC15H14NO2PS
Molecular Weight303.32 g/mol
Exact Mass303.05
IUPAC Name3-ethyl-2-phenyl-2-sulfanylidene-1,3,2lambda5-benzoxazaphosphinin-4-one
SMILESCCN1C(=O)c2ccccc2OP1(=S)c1ccccc1
InChIInChI=1S/C15H14NO2PS/c1-2-16-15(17)13-10-6-7-11-14(13)18-19(16,20)12-8-4-3-5-9-12/h3-11H,2H2,1H3
InChIKeyXEHNVPKEBQCTLE-UHFFFAOYSA-N
XLogP3.18
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-phenyl-2-sulfanylidene-1,3,2lambda5-benzoxazaphosphinin-4-one?
The IUPAC name of 3-ethyl-2-phenyl-2-sulfanylidene-1,3,2lambda5-benzoxazaphosphinin-4-one (CID 3075714) is 3-ethyl-2-phenyl-2-sulfanylidene-1,3,2lambda5-benzoxazaphosphinin-4-one.
What is the SMILES notation for 3-ethyl-2-phenyl-2-sulfanylidene-1,3,2lambda5-benzoxazaphosphinin-4-one?
The canonical SMILES for 3-ethyl-2-phenyl-2-sulfanylidene-1,3,2lambda5-benzoxazaphosphinin-4-one is CCN1C(=O)c2ccccc2OP1(=S)c1ccccc1.
What is the InChIKey of 3-ethyl-2-phenyl-2-sulfanylidene-1,3,2lambda5-benzoxazaphosphinin-4-one?
The InChIKey is XEHNVPKEBQCTLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14NO2PS/c1-2-16-15(17)13-10-6-7-11-14(13)18-19(16,20)12-8-4-3-5-9-12/h3-11H,2H2,1H3.
What are the key properties of 3-ethyl-2-phenyl-2-sulfanylidene-1,3,2lambda5-benzoxazaphosphinin-4-one?
3-ethyl-2-phenyl-2-sulfanylidene-1,3,2lambda5-benzoxazaphosphinin-4-one has a molecular weight of 303.32 g/mol, XLogP of 3.18, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-phenyl-2-sulfanylidene-1,3,2lambda5-benzoxazaphosphinin-4-one is sourced from PubChem (CID 3075714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).