1-diethoxyphosphorylsulfanylbut-3-en-2-one

C8H15O4PS — CID 24978000

IUPAC1-diethoxyphosphorylsulfanylbut-3-en-2-one
SMILESC=CC(=O)CSP(=O)(OCC)OCC
InChIInChI=1S/C8H15O4PS/c1-4-8(9)7-14-13(10,11-5-2)12-6-3/h4H,1,5-7H2,2-3H3
InChIKeyHPQUSCOOOLFAAW-UHFFFAOYSA-N
MW238.24 g/mol
LogP2.66
Rot. Bonds8

About 1-diethoxyphosphorylsulfanylbut-3-en-2-one

1-diethoxyphosphorylsulfanylbut-3-en-2-one (PubChem CID 24978000) has the molecular formula C8H15O4PS and a molecular weight of 238.24 g/mol. Its IUPAC name is 1-diethoxyphosphorylsulfanylbut-3-en-2-one.

Molecular Properties

Compound Name1-diethoxyphosphorylsulfanylbut-3-en-2-one
PubChem CID24978000
Molecular FormulaC8H15O4PS
Molecular Weight238.24 g/mol
Exact Mass238.04
IUPAC Name1-diethoxyphosphorylsulfanylbut-3-en-2-one
SMILESC=CC(=O)CSP(=O)(OCC)OCC
InChIInChI=1S/C8H15O4PS/c1-4-8(9)7-14-13(10,11-5-2)12-6-3/h4H,1,5-7H2,2-3H3
InChIKeyHPQUSCOOOLFAAW-UHFFFAOYSA-N
XLogP2.66
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-diethoxyphosphorylsulfanyl-4-methylpent-3-en-2-one
CID 100979056
(E)-1-diethoxyphosphorylsulfanyl-5-methylhex-3-en-2-one
CID 100960913
methyl 2-diethoxyphosphorylsulfanylacetate
CID 121232781
2-[ethoxy(prop-2-enylsulfanyl)phosphoryl]oxyethanol
CID 88761264
methyl 3-diethoxyphosphorylsulfanylpropanoate
CID 12524678
carbonic acid;2-diethoxyphosphorylsulfanyl-N,N-diethylethanamine;ethene
CID 87674337
bis(prop-2-enyl) carbonate;triethyl phosphate
CID 174813432
1-diethoxyphosphorylsulfanyl-2-methylsulfanylethane
CID 24841778
carbonic acid;prop-1-ene;triethyl phosphate
CID 174925075
ethyl dihydrogen phosphate;methyl prop-2-enoate
CID 158276127
(E)-1-diethoxyphosphorylsulfanyl-5-methoxy-3-methylpent-2-ene
CID 13181464
2-diethoxyphosphorylsulfanylethyl(triethyl)azanium
CID 29997

Frequently Asked Questions

What is the IUPAC name of 1-diethoxyphosphorylsulfanylbut-3-en-2-one?
The IUPAC name of 1-diethoxyphosphorylsulfanylbut-3-en-2-one (CID 24978000) is 1-diethoxyphosphorylsulfanylbut-3-en-2-one.
What is the SMILES notation for 1-diethoxyphosphorylsulfanylbut-3-en-2-one?
The canonical SMILES for 1-diethoxyphosphorylsulfanylbut-3-en-2-one is C=CC(=O)CSP(=O)(OCC)OCC.
What is the InChIKey of 1-diethoxyphosphorylsulfanylbut-3-en-2-one?
The InChIKey is HPQUSCOOOLFAAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15O4PS/c1-4-8(9)7-14-13(10,11-5-2)12-6-3/h4H,1,5-7H2,2-3H3.
What are the key properties of 1-diethoxyphosphorylsulfanylbut-3-en-2-one?
1-diethoxyphosphorylsulfanylbut-3-en-2-one has a molecular weight of 238.24 g/mol, XLogP of 2.66, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-diethoxyphosphorylsulfanylbut-3-en-2-one is sourced from PubChem (CID 24978000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).