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

C9H17O5PS — CID 6438560

IUPACmethyl (E)-3-diethoxyphosphinothioyloxybut-2-enoate
SMILESCCOP(=S)(OCC)O/C(C)=C/C(=O)OC
InChIInChI=1S/C9H17O5PS/c1-5-12-15(16,13-6-2)14-8(3)7-9(10)11-4/h7H,5-6H2,1-4H3/b8-7+
InChIKeyIPDDIRXDRFQIQW-BQYQJAHWSA-N
MW268.27 g/mol
LogP2.38
Rot. Bonds7

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

methyl (E)-3-diethoxyphosphinothioyloxybut-2-enoate (PubChem CID 6438560) has the molecular formula C9H17O5PS and a molecular weight of 268.27 g/mol. Its IUPAC name is methyl (E)-3-diethoxyphosphinothioyloxybut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-diethoxyphosphinothioyloxybut-2-enoate
PubChem CID6438560
Molecular FormulaC9H17O5PS
Molecular Weight268.27 g/mol
Exact Mass268.05
IUPAC Namemethyl (E)-3-diethoxyphosphinothioyloxybut-2-enoate
SMILESCCOP(=S)(OCC)O/C(C)=C/C(=O)OC
InChIInChI=1S/C9H17O5PS/c1-5-12-15(16,13-6-2)14-8(3)7-9(10)11-4/h7H,5-6H2,1-4H3/b8-7+
InChIKeyIPDDIRXDRFQIQW-BQYQJAHWSA-N
XLogP2.38
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 52.38
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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Related Compounds

Mevinphos
CID 9560
cis-Mevinphos
CID 5355863
trans-Mevinphos
CID 6433175
O,O-diethyl O-(6-methyl-2-oxo-2H-pyran-4-yl) phosphorothioate
CID 911675
AI 3-22015
CID 6433442
trans-Thiono-phosdrin
CID 6433731
methyl (Z)-3-dimethoxyphosphinothioyloxybut-2-enoate
CID 6433747
Maleic acid, mercapto-, dimethyl ester, S-ester with O,O-diethyl phosphorodithioate
CID 6434757
ethyl (E)-3-diethoxyphosphanyloxy-4,4,4-trifluorobut-2-enoate
CID 134895695
Rpr 5
CID 6440828
Dimethyl 1-ethoxycarbonyl-1-(E)-propen-2-yl phosphate
CID 5353771
methyl (E)-3-diethoxyphosphoryloxybut-2-enoate
CID 6381336

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-diethoxyphosphinothioyloxybut-2-enoate?
The IUPAC name of methyl (E)-3-diethoxyphosphinothioyloxybut-2-enoate (CID 6438560) is methyl (E)-3-diethoxyphosphinothioyloxybut-2-enoate.
What is the SMILES notation for methyl (E)-3-diethoxyphosphinothioyloxybut-2-enoate?
The canonical SMILES for methyl (E)-3-diethoxyphosphinothioyloxybut-2-enoate is CCOP(=S)(OCC)O/C(C)=C/C(=O)OC.
What is the InChIKey of methyl (E)-3-diethoxyphosphinothioyloxybut-2-enoate?
The InChIKey is IPDDIRXDRFQIQW-BQYQJAHWSA-N. The full InChI is InChI=1S/C9H17O5PS/c1-5-12-15(16,13-6-2)14-8(3)7-9(10)11-4/h7H,5-6H2,1-4H3/b8-7+.
What are the key properties of methyl (E)-3-diethoxyphosphinothioyloxybut-2-enoate?
methyl (E)-3-diethoxyphosphinothioyloxybut-2-enoate has a molecular weight of 268.27 g/mol, XLogP of 2.38, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-diethoxyphosphinothioyloxybut-2-enoate is sourced from PubChem (CID 6438560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).