2,5-dimethyl-1-phenyl-1-sulfanylidene-1lambda5-phosphinan-4-one

C13H17OPS — CID 12590769

IUPAC2,5-dimethyl-1-phenyl-1-sulfanylidene-1lambda5-phosphinan-4-one
SMILESCC1CP(=S)(c2ccccc2)C(C)CC1=O
InChIInChI=1S/C13H17OPS/c1-10-9-15(16,11(2)8-13(10)14)12-6-4-3-5-7-12/h3-7,10-11H,8-9H2,1-2H3
InChIKeyMPQTVCPUTGUIMJ-UHFFFAOYSA-N
MW252.32 g/mol
LogP2.79
Rot. Bonds1

About 2,5-dimethyl-1-phenyl-1-sulfanylidene-1lambda5-phosphinan-4-one

2,5-dimethyl-1-phenyl-1-sulfanylidene-1lambda5-phosphinan-4-one (PubChem CID 12590769) has the molecular formula C13H17OPS and a molecular weight of 252.32 g/mol. Its IUPAC name is 2,5-dimethyl-1-phenyl-1-sulfanylidene-1lambda5-phosphinan-4-one.

Molecular Properties

Compound Name2,5-dimethyl-1-phenyl-1-sulfanylidene-1lambda5-phosphinan-4-one
PubChem CID12590769
Molecular FormulaC13H17OPS
Molecular Weight252.32 g/mol
Exact Mass252.07
IUPAC Name2,5-dimethyl-1-phenyl-1-sulfanylidene-1lambda5-phosphinan-4-one
SMILESCC1CP(=S)(c2ccccc2)C(C)CC1=O
InChIInChI=1S/C13H17OPS/c1-10-9-15(16,11(2)8-13(10)14)12-6-4-3-5-7-12/h3-7,10-11H,8-9H2,1-2H3
InChIKeyMPQTVCPUTGUIMJ-UHFFFAOYSA-N
XLogP2.79
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 ≤ 52.79
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 2,5-dimethyl-1-phenyl-1-sulfanylidene-1lambda5-phosphinan-4-one?
The IUPAC name of 2,5-dimethyl-1-phenyl-1-sulfanylidene-1lambda5-phosphinan-4-one (CID 12590769) is 2,5-dimethyl-1-phenyl-1-sulfanylidene-1lambda5-phosphinan-4-one.
What is the SMILES notation for 2,5-dimethyl-1-phenyl-1-sulfanylidene-1lambda5-phosphinan-4-one?
The canonical SMILES for 2,5-dimethyl-1-phenyl-1-sulfanylidene-1lambda5-phosphinan-4-one is CC1CP(=S)(c2ccccc2)C(C)CC1=O.
What is the InChIKey of 2,5-dimethyl-1-phenyl-1-sulfanylidene-1lambda5-phosphinan-4-one?
The InChIKey is MPQTVCPUTGUIMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17OPS/c1-10-9-15(16,11(2)8-13(10)14)12-6-4-3-5-7-12/h3-7,10-11H,8-9H2,1-2H3.
What are the key properties of 2,5-dimethyl-1-phenyl-1-sulfanylidene-1lambda5-phosphinan-4-one?
2,5-dimethyl-1-phenyl-1-sulfanylidene-1lambda5-phosphinan-4-one has a molecular weight of 252.32 g/mol, XLogP of 2.79, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-1-phenyl-1-sulfanylidene-1lambda5-phosphinan-4-one is sourced from PubChem (CID 12590769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).