1-diethoxyphosphorylsulfanyl-4-methylpent-3-en-2-one

C10H19O4PS — CID 100979056

IUPAC1-diethoxyphosphorylsulfanyl-4-methylpent-3-en-2-one
SMILESCCOP(=O)(OCC)SCC(=O)C=C(C)C
InChIInChI=1S/C10H19O4PS/c1-5-13-15(12,14-6-2)16-8-10(11)7-9(3)4/h7H,5-6,8H2,1-4H3
InChIKeyRNWGMYZVGJPYOS-UHFFFAOYSA-N
MW266.30 g/mol
LogP3.44
Rot. Bonds8

About 1-diethoxyphosphorylsulfanyl-4-methylpent-3-en-2-one

1-diethoxyphosphorylsulfanyl-4-methylpent-3-en-2-one (PubChem CID 100979056) has the molecular formula C10H19O4PS and a molecular weight of 266.30 g/mol. Its IUPAC name is 1-diethoxyphosphorylsulfanyl-4-methylpent-3-en-2-one.

Molecular Properties

Compound Name1-diethoxyphosphorylsulfanyl-4-methylpent-3-en-2-one
PubChem CID100979056
Molecular FormulaC10H19O4PS
Molecular Weight266.30 g/mol
Exact Mass266.07
IUPAC Name1-diethoxyphosphorylsulfanyl-4-methylpent-3-en-2-one
SMILESCCOP(=O)(OCC)SCC(=O)C=C(C)C
InChIInChI=1S/C10H19O4PS/c1-5-13-15(12,14-6-2)16-8-10(11)7-9(3)4/h7H,5-6,8H2,1-4H3
InChIKeyRNWGMYZVGJPYOS-UHFFFAOYSA-N
XLogP3.44
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 53.44
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-diethoxyphosphorylsulfanylbut-3-en-2-one
CID 24978000
(E)-1-diethoxyphosphorylsulfanyl-5-methylhex-3-en-2-one
CID 100960913
methyl 2-diethoxyphosphorylsulfanylacetate
CID 121232781
(E)-1-diethoxyphosphorylsulfanyl-5-methoxy-3-methylpent-2-ene
CID 13181464
ethyl 3-diethoxyphosphorylsulfanylbut-2-enoate
CID 567759
2-[ethoxy(prop-2-enylsulfanyl)phosphoryl]oxyethanol
CID 88761264
methyl 3-diethoxyphosphorylsulfanylpropanoate
CID 12524678
1-diethoxyphosphorylsulfanyl-2-methylsulfanylethane
CID 24841778
(E)-4-diethoxyphosphorylpent-3-en-2-one
CID 12505979
acetic acid;triethyl phosphate
CID 161446956
2-diethoxyphosphorylsulfanylethyl(triethyl)azanium
CID 29997
3-diethoxyphosphoryl-2-methylprop-2-enoic acid
CID 71398288

Frequently Asked Questions

What is the IUPAC name of 1-diethoxyphosphorylsulfanyl-4-methylpent-3-en-2-one?
The IUPAC name of 1-diethoxyphosphorylsulfanyl-4-methylpent-3-en-2-one (CID 100979056) is 1-diethoxyphosphorylsulfanyl-4-methylpent-3-en-2-one.
What is the SMILES notation for 1-diethoxyphosphorylsulfanyl-4-methylpent-3-en-2-one?
The canonical SMILES for 1-diethoxyphosphorylsulfanyl-4-methylpent-3-en-2-one is CCOP(=O)(OCC)SCC(=O)C=C(C)C.
What is the InChIKey of 1-diethoxyphosphorylsulfanyl-4-methylpent-3-en-2-one?
The InChIKey is RNWGMYZVGJPYOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19O4PS/c1-5-13-15(12,14-6-2)16-8-10(11)7-9(3)4/h7H,5-6,8H2,1-4H3.
What are the key properties of 1-diethoxyphosphorylsulfanyl-4-methylpent-3-en-2-one?
1-diethoxyphosphorylsulfanyl-4-methylpent-3-en-2-one has a molecular weight of 266.30 g/mol, XLogP of 3.44, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-diethoxyphosphorylsulfanyl-4-methylpent-3-en-2-one is sourced from PubChem (CID 100979056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).