(E)-4-diethoxyphosphorylsulfanyl-4-methyl-1-phenyldec-1-en-3-one

C21H33O4PS — CID 12064155

IUPAC(E)-4-diethoxyphosphorylsulfanyl-4-methyl-1-phenyldec-1-en-3-one
SMILESCCCCCCC(C)(SP(=O)(OCC)OCC)C(=O)/C=C/c1ccccc1
InChIInChI=1S/C21H33O4PS/c1-5-8-9-13-18-21(4,27-26(23,24-6-2)25-7-3)20(22)17-16-19-14-11-10-12-15-19/h10-12,14-17H,5-9,13,18H2,1-4H3/b17-16+
InChIKeyRSZBJDQJGMODJM-WUKNDPDISA-N
MW412.53 g/mol
LogP6.91
Rot. Bonds14

About (E)-4-diethoxyphosphorylsulfanyl-4-methyl-1-phenyldec-1-en-3-one

(E)-4-diethoxyphosphorylsulfanyl-4-methyl-1-phenyldec-1-en-3-one (PubChem CID 12064155) has the molecular formula C21H33O4PS and a molecular weight of 412.53 g/mol. Its IUPAC name is (E)-4-diethoxyphosphorylsulfanyl-4-methyl-1-phenyldec-1-en-3-one.

Molecular Properties

Compound Name(E)-4-diethoxyphosphorylsulfanyl-4-methyl-1-phenyldec-1-en-3-one
PubChem CID12064155
Molecular FormulaC21H33O4PS
Molecular Weight412.53 g/mol
Exact Mass412.18
IUPAC Name(E)-4-diethoxyphosphorylsulfanyl-4-methyl-1-phenyldec-1-en-3-one
SMILESCCCCCCC(C)(SP(=O)(OCC)OCC)C(=O)/C=C/c1ccccc1
InChIInChI=1S/C21H33O4PS/c1-5-8-9-13-18-21(4,27-26(23,24-6-2)25-7-3)20(22)17-16-19-14-11-10-12-15-19/h10-12,14-17H,5-9,13,18H2,1-4H3/b17-16+
InChIKeyRSZBJDQJGMODJM-WUKNDPDISA-N
XLogP6.91
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.53
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-diethoxyphosphorylsulfanyl-4-methyl-1-phenyldec-1-en-3-one?
The IUPAC name of (E)-4-diethoxyphosphorylsulfanyl-4-methyl-1-phenyldec-1-en-3-one (CID 12064155) is (E)-4-diethoxyphosphorylsulfanyl-4-methyl-1-phenyldec-1-en-3-one.
What is the SMILES notation for (E)-4-diethoxyphosphorylsulfanyl-4-methyl-1-phenyldec-1-en-3-one?
The canonical SMILES for (E)-4-diethoxyphosphorylsulfanyl-4-methyl-1-phenyldec-1-en-3-one is CCCCCCC(C)(SP(=O)(OCC)OCC)C(=O)/C=C/c1ccccc1.
What is the InChIKey of (E)-4-diethoxyphosphorylsulfanyl-4-methyl-1-phenyldec-1-en-3-one?
The InChIKey is RSZBJDQJGMODJM-WUKNDPDISA-N. The full InChI is InChI=1S/C21H33O4PS/c1-5-8-9-13-18-21(4,27-26(23,24-6-2)25-7-3)20(22)17-16-19-14-11-10-12-15-19/h10-12,14-17H,5-9,13,18H2,1-4H3/b17-16+.
What are the key properties of (E)-4-diethoxyphosphorylsulfanyl-4-methyl-1-phenyldec-1-en-3-one?
(E)-4-diethoxyphosphorylsulfanyl-4-methyl-1-phenyldec-1-en-3-one has a molecular weight of 412.53 g/mol, XLogP of 6.91, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-diethoxyphosphorylsulfanyl-4-methyl-1-phenyldec-1-en-3-one is sourced from PubChem (CID 12064155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).