ethyl 3-diethoxyphosphorylsulfanylbut-2-enoate

C10H19O5PS — CID 567759

IUPACethyl 3-diethoxyphosphorylsulfanylbut-2-enoate
SMILESCCOC(=O)C=C(C)SP(=O)(OCC)OCC
InChIInChI=1S/C10H19O5PS/c1-5-13-10(11)8-9(4)17-16(12,14-6-2)15-7-3/h8H,5-7H2,1-4H3
InChIKeyDTPBCKPKLRMWQS-UHFFFAOYSA-N
MW282.30 g/mol
LogP3.37
Rot. Bonds8

About ethyl 3-diethoxyphosphorylsulfanylbut-2-enoate

ethyl 3-diethoxyphosphorylsulfanylbut-2-enoate (PubChem CID 567759) has the molecular formula C10H19O5PS and a molecular weight of 282.30 g/mol. Its IUPAC name is ethyl 3-diethoxyphosphorylsulfanylbut-2-enoate.

Molecular Properties

Compound Nameethyl 3-diethoxyphosphorylsulfanylbut-2-enoate
PubChem CID567759
Molecular FormulaC10H19O5PS
Molecular Weight282.30 g/mol
Exact Mass282.07
IUPAC Nameethyl 3-diethoxyphosphorylsulfanylbut-2-enoate
SMILESCCOC(=O)C=C(C)SP(=O)(OCC)OCC
InChIInChI=1S/C10H19O5PS/c1-5-13-10(11)8-9(4)17-16(12,14-6-2)15-7-3/h8H,5-7H2,1-4H3
InChIKeyDTPBCKPKLRMWQS-UHFFFAOYSA-N
XLogP3.37
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 53.37
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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Related Compounds

ethyl 3-diethoxyphosphoryloxybut-2-enoate
CID 21883
ethyl (E)-3-methyl-4-phosphonooxybut-2-enoate
CID 140992151
ethyl 3-hydroxybut-2-enoate
CID 54692957
4-O-ethyl 1-O-methyl (E)-2-methylbut-2-enedioate
CID 15441035
ethyl (Z)-4-amino-3-methylbut-2-enoate
CID 87890054
ethyl 3,3-bis(ethylsulfanyl)prop-2-enoate
CID 13275257
ethyl 3-amino-3-(hydroxyamino)prop-2-enoate
CID 170922879
ethyl (Z)-4-bromo-3-methylbut-2-enoate
CID 10442996
ethanol;bis(ethyl 3-hydroxybut-2-enoate);titanium
CID 176729456
copper bis((E)-4-ethoxy-4-oxobut-2-en-2-olate)
CID 171703399
1-diethoxyphosphorylsulfanyl-4-methylpent-3-en-2-one
CID 100979056
ethyl 3,4-diamino-4-oxobut-2-enoate
CID 73191610

Frequently Asked Questions

What is the IUPAC name of ethyl 3-diethoxyphosphorylsulfanylbut-2-enoate?
The IUPAC name of ethyl 3-diethoxyphosphorylsulfanylbut-2-enoate (CID 567759) is ethyl 3-diethoxyphosphorylsulfanylbut-2-enoate.
What is the SMILES notation for ethyl 3-diethoxyphosphorylsulfanylbut-2-enoate?
The canonical SMILES for ethyl 3-diethoxyphosphorylsulfanylbut-2-enoate is CCOC(=O)C=C(C)SP(=O)(OCC)OCC.
What is the InChIKey of ethyl 3-diethoxyphosphorylsulfanylbut-2-enoate?
The InChIKey is DTPBCKPKLRMWQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19O5PS/c1-5-13-10(11)8-9(4)17-16(12,14-6-2)15-7-3/h8H,5-7H2,1-4H3.
What are the key properties of ethyl 3-diethoxyphosphorylsulfanylbut-2-enoate?
ethyl 3-diethoxyphosphorylsulfanylbut-2-enoate has a molecular weight of 282.30 g/mol, XLogP of 3.37, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-diethoxyphosphorylsulfanylbut-2-enoate is sourced from PubChem (CID 567759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).