methyl (E)-3-dimethoxyphosphorylsulfanylbut-2-enoate

C7H13O5PS — CID 6433742

IUPACmethyl (E)-3-dimethoxyphosphorylsulfanylbut-2-enoate
SMILESCOC(=O)/C=C(\C)SP(=O)(OC)OC
InChIInChI=1S/C7H13O5PS/c1-6(5-7(8)10-2)14-13(9,11-3)12-4/h5H,1-4H3/b6-5+
InChIKeyFRBSTRMGLJPLFC-AATRIKPKSA-N
MW240.22 g/mol
LogP2.20
Rot. Bonds5

About methyl (E)-3-dimethoxyphosphorylsulfanylbut-2-enoate

methyl (E)-3-dimethoxyphosphorylsulfanylbut-2-enoate (PubChem CID 6433742) has the molecular formula C7H13O5PS and a molecular weight of 240.22 g/mol. Its IUPAC name is methyl (E)-3-dimethoxyphosphorylsulfanylbut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-dimethoxyphosphorylsulfanylbut-2-enoate
PubChem CID6433742
Molecular FormulaC7H13O5PS
Molecular Weight240.22 g/mol
Exact Mass240.02
IUPAC Namemethyl (E)-3-dimethoxyphosphorylsulfanylbut-2-enoate
SMILESCOC(=O)/C=C(\C)SP(=O)(OC)OC
InChIInChI=1S/C7H13O5PS/c1-6(5-7(8)10-2)14-13(9,11-3)12-4/h5H,1-4H3/b6-5+
InChIKeyFRBSTRMGLJPLFC-AATRIKPKSA-N
XLogP2.20
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.22
LogP ≤ 52.20
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 methyl (E)-3-dimethoxyphosphorylsulfanylbut-2-enoate?
The IUPAC name of methyl (E)-3-dimethoxyphosphorylsulfanylbut-2-enoate (CID 6433742) is methyl (E)-3-dimethoxyphosphorylsulfanylbut-2-enoate.
What is the SMILES notation for methyl (E)-3-dimethoxyphosphorylsulfanylbut-2-enoate?
The canonical SMILES for methyl (E)-3-dimethoxyphosphorylsulfanylbut-2-enoate is COC(=O)/C=C(\C)SP(=O)(OC)OC.
What is the InChIKey of methyl (E)-3-dimethoxyphosphorylsulfanylbut-2-enoate?
The InChIKey is FRBSTRMGLJPLFC-AATRIKPKSA-N. The full InChI is InChI=1S/C7H13O5PS/c1-6(5-7(8)10-2)14-13(9,11-3)12-4/h5H,1-4H3/b6-5+.
What are the key properties of methyl (E)-3-dimethoxyphosphorylsulfanylbut-2-enoate?
methyl (E)-3-dimethoxyphosphorylsulfanylbut-2-enoate has a molecular weight of 240.22 g/mol, XLogP of 2.20, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-dimethoxyphosphorylsulfanylbut-2-enoate is sourced from PubChem (CID 6433742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).