ethyl (E)-3-diethoxyphosphinothioyloxybut-2-enoate

C10H19O5PS — CID 6440828

IUPACethyl (E)-3-diethoxyphosphinothioyloxybut-2-enoate
SMILESCCOC(=O)/C=C(\C)OP(=S)(OCC)OCC
InChIInChI=1S/C10H19O5PS/c1-5-12-10(11)8-9(4)15-16(17,13-6-2)14-7-3/h8H,5-7H2,1-4H3/b9-8+
InChIKeyMZULHRQPPKQTRY-CMDGGOBGSA-N
MW282.30 g/mol
LogP2.77
Rot. Bonds8

About ethyl (E)-3-diethoxyphosphinothioyloxybut-2-enoate

ethyl (E)-3-diethoxyphosphinothioyloxybut-2-enoate (PubChem CID 6440828) has the molecular formula C10H19O5PS and a molecular weight of 282.30 g/mol. Its IUPAC name is ethyl (E)-3-diethoxyphosphinothioyloxybut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-diethoxyphosphinothioyloxybut-2-enoate
PubChem CID6440828
Molecular FormulaC10H19O5PS
Molecular Weight282.30 g/mol
Exact Mass282.07
IUPAC Nameethyl (E)-3-diethoxyphosphinothioyloxybut-2-enoate
SMILESCCOC(=O)/C=C(\C)OP(=S)(OCC)OCC
InChIInChI=1S/C10H19O5PS/c1-5-12-10(11)8-9(4)15-16(17,13-6-2)14-7-3/h8H,5-7H2,1-4H3/b9-8+
InChIKeyMZULHRQPPKQTRY-CMDGGOBGSA-N
XLogP2.77
TPSA53.99 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 ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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 ethyl (E)-3-diethoxyphosphinothioyloxybut-2-enoate?
The IUPAC name of ethyl (E)-3-diethoxyphosphinothioyloxybut-2-enoate (CID 6440828) is ethyl (E)-3-diethoxyphosphinothioyloxybut-2-enoate.
What is the SMILES notation for ethyl (E)-3-diethoxyphosphinothioyloxybut-2-enoate?
The canonical SMILES for ethyl (E)-3-diethoxyphosphinothioyloxybut-2-enoate is CCOC(=O)/C=C(\C)OP(=S)(OCC)OCC.
What is the InChIKey of ethyl (E)-3-diethoxyphosphinothioyloxybut-2-enoate?
The InChIKey is MZULHRQPPKQTRY-CMDGGOBGSA-N. The full InChI is InChI=1S/C10H19O5PS/c1-5-12-10(11)8-9(4)15-16(17,13-6-2)14-7-3/h8H,5-7H2,1-4H3/b9-8+.
What are the key properties of ethyl (E)-3-diethoxyphosphinothioyloxybut-2-enoate?
ethyl (E)-3-diethoxyphosphinothioyloxybut-2-enoate has a molecular weight of 282.30 g/mol, XLogP of 2.77, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-diethoxyphosphinothioyloxybut-2-enoate is sourced from PubChem (CID 6440828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).