2-diethoxyphosphoryl-1-(4-methylphenyl)-3,3-bis(methylsulfanyl)prop-2-en-1-one

C16H23O4PS2 — CID 135005313

IUPAC2-diethoxyphosphoryl-1-(4-methylphenyl)-3,3-bis(methylsulfanyl)prop-2-en-1-one
SMILESCCOP(=O)(OCC)C(C(=O)c1ccc(C)cc1)=C(SC)SC
InChIInChI=1S/C16H23O4PS2/c1-6-19-21(18,20-7-2)15(16(22-4)23-5)14(17)13-10-8-12(3)9-11-13/h8-11H,6-7H2,1-5H3
InChIKeyVDTRXJONZPBSNF-UHFFFAOYSA-N
MW374.46 g/mol
LogP5.34
Rot. Bonds9

About 2-diethoxyphosphoryl-1-(4-methylphenyl)-3,3-bis(methylsulfanyl)prop-2-en-1-one

2-diethoxyphosphoryl-1-(4-methylphenyl)-3,3-bis(methylsulfanyl)prop-2-en-1-one (PubChem CID 135005313) has the molecular formula C16H23O4PS2 and a molecular weight of 374.46 g/mol. Its IUPAC name is 2-diethoxyphosphoryl-1-(4-methylphenyl)-3,3-bis(methylsulfanyl)prop-2-en-1-one.

Molecular Properties

Compound Name2-diethoxyphosphoryl-1-(4-methylphenyl)-3,3-bis(methylsulfanyl)prop-2-en-1-one
PubChem CID135005313
Molecular FormulaC16H23O4PS2
Molecular Weight374.46 g/mol
Exact Mass374.08
IUPAC Name2-diethoxyphosphoryl-1-(4-methylphenyl)-3,3-bis(methylsulfanyl)prop-2-en-1-one
SMILESCCOP(=O)(OCC)C(C(=O)c1ccc(C)cc1)=C(SC)SC
InChIInChI=1S/C16H23O4PS2/c1-6-19-21(18,20-7-2)15(16(22-4)23-5)14(17)13-10-8-12(3)9-11-13/h8-11H,6-7H2,1-5H3
InChIKeyVDTRXJONZPBSNF-UHFFFAOYSA-N
XLogP5.34
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.46
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 2-diethoxyphosphoryl-1-(4-methylphenyl)-3,3-bis(methylsulfanyl)prop-2-en-1-one?
The IUPAC name of 2-diethoxyphosphoryl-1-(4-methylphenyl)-3,3-bis(methylsulfanyl)prop-2-en-1-one (CID 135005313) is 2-diethoxyphosphoryl-1-(4-methylphenyl)-3,3-bis(methylsulfanyl)prop-2-en-1-one.
What is the SMILES notation for 2-diethoxyphosphoryl-1-(4-methylphenyl)-3,3-bis(methylsulfanyl)prop-2-en-1-one?
The canonical SMILES for 2-diethoxyphosphoryl-1-(4-methylphenyl)-3,3-bis(methylsulfanyl)prop-2-en-1-one is CCOP(=O)(OCC)C(C(=O)c1ccc(C)cc1)=C(SC)SC.
What is the InChIKey of 2-diethoxyphosphoryl-1-(4-methylphenyl)-3,3-bis(methylsulfanyl)prop-2-en-1-one?
The InChIKey is VDTRXJONZPBSNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23O4PS2/c1-6-19-21(18,20-7-2)15(16(22-4)23-5)14(17)13-10-8-12(3)9-11-13/h8-11H,6-7H2,1-5H3.
What are the key properties of 2-diethoxyphosphoryl-1-(4-methylphenyl)-3,3-bis(methylsulfanyl)prop-2-en-1-one?
2-diethoxyphosphoryl-1-(4-methylphenyl)-3,3-bis(methylsulfanyl)prop-2-en-1-one has a molecular weight of 374.46 g/mol, XLogP of 5.34, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-diethoxyphosphoryl-1-(4-methylphenyl)-3,3-bis(methylsulfanyl)prop-2-en-1-one is sourced from PubChem (CID 135005313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).