(E)-1-diethoxyphosphorylsulfanyl-5-methylhex-3-en-2-one

C11H21O4PS — CID 100960913

IUPAC(E)-1-diethoxyphosphorylsulfanyl-5-methylhex-3-en-2-one
SMILESCCOP(=O)(OCC)SCC(=O)/C=C/C(C)C
InChIInChI=1S/C11H21O4PS/c1-5-14-16(13,15-6-2)17-9-11(12)8-7-10(3)4/h7-8,10H,5-6,9H2,1-4H3/b8-7+
InChIKeyICAGTMQQKCEBQR-BQYQJAHWSA-N
MW280.33 g/mol
LogP3.68
Rot. Bonds9

About (E)-1-diethoxyphosphorylsulfanyl-5-methylhex-3-en-2-one

(E)-1-diethoxyphosphorylsulfanyl-5-methylhex-3-en-2-one (PubChem CID 100960913) has the molecular formula C11H21O4PS and a molecular weight of 280.33 g/mol. Its IUPAC name is (E)-1-diethoxyphosphorylsulfanyl-5-methylhex-3-en-2-one.

Molecular Properties

Compound Name(E)-1-diethoxyphosphorylsulfanyl-5-methylhex-3-en-2-one
PubChem CID100960913
Molecular FormulaC11H21O4PS
Molecular Weight280.33 g/mol
Exact Mass280.09
IUPAC Name(E)-1-diethoxyphosphorylsulfanyl-5-methylhex-3-en-2-one
SMILESCCOP(=O)(OCC)SCC(=O)/C=C/C(C)C
InChIInChI=1S/C11H21O4PS/c1-5-14-16(13,15-6-2)17-9-11(12)8-7-10(3)4/h7-8,10H,5-6,9H2,1-4H3/b8-7+
InChIKeyICAGTMQQKCEBQR-BQYQJAHWSA-N
XLogP3.68
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 53.68
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
1-diethoxyphosphorylsulfanyl-4-methylpent-3-en-2-one
CID 100979056
methyl 2-diethoxyphosphorylsulfanylacetate
CID 121232781
diethyl [(3E)-5-methylhexa-1,3-dien-2-yl] phosphate
CID 12063547
1-diethoxyphosphoryl-3-methylbut-1-ene
CID 71407469
methyl 3-diethoxyphosphorylsulfanylpropanoate
CID 12524678
ethyl 3-diethoxyphosphorylsulfanylbutanoate
CID 11335086
1-diethoxyphosphorylsulfanyl-2-methylsulfanylethane
CID 24841778
methyl (E)-4-diethoxyphosphorylpent-2-enoate
CID 24864443
2-[ethoxy(methyl)phosphoryl]propanoic acid
CID 87306109
N-[(E)-4-diethoxyphosphorylbut-3-en-2-yl]acetamide
CID 15270678
(E)-1-diethoxyphosphorylsulfanyl-5-methoxy-3-methylpent-2-ene
CID 13181464

Frequently Asked Questions

What is the IUPAC name of (E)-1-diethoxyphosphorylsulfanyl-5-methylhex-3-en-2-one?
The IUPAC name of (E)-1-diethoxyphosphorylsulfanyl-5-methylhex-3-en-2-one (CID 100960913) is (E)-1-diethoxyphosphorylsulfanyl-5-methylhex-3-en-2-one.
What is the SMILES notation for (E)-1-diethoxyphosphorylsulfanyl-5-methylhex-3-en-2-one?
The canonical SMILES for (E)-1-diethoxyphosphorylsulfanyl-5-methylhex-3-en-2-one is CCOP(=O)(OCC)SCC(=O)/C=C/C(C)C.
What is the InChIKey of (E)-1-diethoxyphosphorylsulfanyl-5-methylhex-3-en-2-one?
The InChIKey is ICAGTMQQKCEBQR-BQYQJAHWSA-N. The full InChI is InChI=1S/C11H21O4PS/c1-5-14-16(13,15-6-2)17-9-11(12)8-7-10(3)4/h7-8,10H,5-6,9H2,1-4H3/b8-7+.
What are the key properties of (E)-1-diethoxyphosphorylsulfanyl-5-methylhex-3-en-2-one?
(E)-1-diethoxyphosphorylsulfanyl-5-methylhex-3-en-2-one has a molecular weight of 280.33 g/mol, XLogP of 3.68, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-diethoxyphosphorylsulfanyl-5-methylhex-3-en-2-one is sourced from PubChem (CID 100960913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).