2,2-dimethyl-1-phenyl-1-sulfanylidene-1lambda5-phosphinan-4-one

C13H17OPS — CID 619886

IUPAC2,2-dimethyl-1-phenyl-1-sulfanylidene-1lambda5-phosphinan-4-one
SMILESCC1(C)CC(=O)CCP1(=S)c1ccccc1
InChIInChI=1S/C13H17OPS/c1-13(2)10-11(14)8-9-15(13,16)12-6-4-3-5-7-12/h3-7H,8-10H2,1-2H3
InChIKeyNJQAUXULXDKFMO-UHFFFAOYSA-N
MW252.32 g/mol
LogP2.93
Rot. Bonds1

About 2,2-dimethyl-1-phenyl-1-sulfanylidene-1lambda5-phosphinan-4-one

2,2-dimethyl-1-phenyl-1-sulfanylidene-1lambda5-phosphinan-4-one (PubChem CID 619886) has the molecular formula C13H17OPS and a molecular weight of 252.32 g/mol. Its IUPAC name is 2,2-dimethyl-1-phenyl-1-sulfanylidene-1lambda5-phosphinan-4-one.

Molecular Properties

Compound Name2,2-dimethyl-1-phenyl-1-sulfanylidene-1lambda5-phosphinan-4-one
PubChem CID619886
Molecular FormulaC13H17OPS
Molecular Weight252.32 g/mol
Exact Mass252.07
IUPAC Name2,2-dimethyl-1-phenyl-1-sulfanylidene-1lambda5-phosphinan-4-one
SMILESCC1(C)CC(=O)CCP1(=S)c1ccccc1
InChIInChI=1S/C13H17OPS/c1-13(2)10-11(14)8-9-15(13,16)12-6-4-3-5-7-12/h3-7H,8-10H2,1-2H3
InChIKeyNJQAUXULXDKFMO-UHFFFAOYSA-N
XLogP2.93
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-phenyl-1-sulfanylidene-1lambda5-phosphinan-4-one?
The IUPAC name of 2,2-dimethyl-1-phenyl-1-sulfanylidene-1lambda5-phosphinan-4-one (CID 619886) is 2,2-dimethyl-1-phenyl-1-sulfanylidene-1lambda5-phosphinan-4-one.
What is the SMILES notation for 2,2-dimethyl-1-phenyl-1-sulfanylidene-1lambda5-phosphinan-4-one?
The canonical SMILES for 2,2-dimethyl-1-phenyl-1-sulfanylidene-1lambda5-phosphinan-4-one is CC1(C)CC(=O)CCP1(=S)c1ccccc1.
What is the InChIKey of 2,2-dimethyl-1-phenyl-1-sulfanylidene-1lambda5-phosphinan-4-one?
The InChIKey is NJQAUXULXDKFMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17OPS/c1-13(2)10-11(14)8-9-15(13,16)12-6-4-3-5-7-12/h3-7H,8-10H2,1-2H3.
What are the key properties of 2,2-dimethyl-1-phenyl-1-sulfanylidene-1lambda5-phosphinan-4-one?
2,2-dimethyl-1-phenyl-1-sulfanylidene-1lambda5-phosphinan-4-one has a molecular weight of 252.32 g/mol, XLogP of 2.93, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-phenyl-1-sulfanylidene-1lambda5-phosphinan-4-one is sourced from PubChem (CID 619886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).