ethyl (Z)-2-diethoxyphosphoryl-3-phenylprop-2-enedithioate

C15H21O3PS2 — CID 101052143

IUPACethyl (Z)-2-diethoxyphosphoryl-3-phenylprop-2-enedithioate
SMILESCCOP(=O)(OCC)/C(=C\c1ccccc1)C(=S)SCC
InChIInChI=1S/C15H21O3PS2/c1-4-17-19(16,18-5-2)14(15(20)21-6-3)12-13-10-8-7-9-11-13/h7-12H,4-6H2,1-3H3/b14-12-
InChIKeyUUBFUBYXDZYNMV-OWBHPGMISA-N
MW344.44 g/mol
LogP5.37
Rot. Bonds8

About ethyl (Z)-2-diethoxyphosphoryl-3-phenylprop-2-enedithioate

ethyl (Z)-2-diethoxyphosphoryl-3-phenylprop-2-enedithioate (PubChem CID 101052143) has the molecular formula C15H21O3PS2 and a molecular weight of 344.44 g/mol. Its IUPAC name is ethyl (Z)-2-diethoxyphosphoryl-3-phenylprop-2-enedithioate.

Molecular Properties

Compound Nameethyl (Z)-2-diethoxyphosphoryl-3-phenylprop-2-enedithioate
PubChem CID101052143
Molecular FormulaC15H21O3PS2
Molecular Weight344.44 g/mol
Exact Mass344.07
IUPAC Nameethyl (Z)-2-diethoxyphosphoryl-3-phenylprop-2-enedithioate
SMILESCCOP(=O)(OCC)/C(=C\c1ccccc1)C(=S)SCC
InChIInChI=1S/C15H21O3PS2/c1-4-17-19(16,18-5-2)14(15(20)21-6-3)12-13-10-8-7-9-11-13/h7-12H,4-6H2,1-3H3/b14-12-
InChIKeyUUBFUBYXDZYNMV-OWBHPGMISA-N
XLogP5.37
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.44
LogP ≤ 55.37
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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze ethyl (Z)-2-diethoxyphosphoryl-3-phenylprop-2-enedithioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-2-diethoxyphosphoryl-3-(4-methoxyphenyl)prop-2-enoic acid
CID 102323559
(Z)-2-[ethoxy(phenyl)phosphoryl]-1,3-diphenylprop-2-en-1-one
CID 5475891
[(1E,3Z)-4-diethoxyphosphoryl-4-fluorobuta-1,3-dienyl]benzene
CID 135002683
ethyl (E)-2-diethoxyphosphoryl-3-(3-methylphenyl)prop-2-enoate
CID 23419513
2-ethylsulfanyl-3-phenylprop-2-enoic acid
CID 57205662
1-diethoxyphosphoryl-N-phenylmethanethioamide
CID 14508989
[(Z)-1-diethoxyphosphorylprop-1-enyl]benzene
CID 15103917
phenyl (E)-2-[bis(2-methylpropoxy)phosphoryl]-3-phenylprop-2-enoate
CID 132542498
ethyl (E)-2-diethoxyphosphoryl-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 5467230
[(Z)-2-ethylsulfanyl-2-(methyldisulfanyl)ethenyl]benzene
CID 134996556
[(Z)-1-diethoxyphosphoryl-1-fluorobut-1-en-2-yl]sulfanylbenzene
CID 101038517
[(E)-2-chloro-1-diethoxyphosphorylprop-1-enyl]sulfanylbenzene
CID 13310544

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-diethoxyphosphoryl-3-phenylprop-2-enedithioate?
The IUPAC name of ethyl (Z)-2-diethoxyphosphoryl-3-phenylprop-2-enedithioate (CID 101052143) is ethyl (Z)-2-diethoxyphosphoryl-3-phenylprop-2-enedithioate.
What is the SMILES notation for ethyl (Z)-2-diethoxyphosphoryl-3-phenylprop-2-enedithioate?
The canonical SMILES for ethyl (Z)-2-diethoxyphosphoryl-3-phenylprop-2-enedithioate is CCOP(=O)(OCC)/C(=C\c1ccccc1)C(=S)SCC.
What is the InChIKey of ethyl (Z)-2-diethoxyphosphoryl-3-phenylprop-2-enedithioate?
The InChIKey is UUBFUBYXDZYNMV-OWBHPGMISA-N. The full InChI is InChI=1S/C15H21O3PS2/c1-4-17-19(16,18-5-2)14(15(20)21-6-3)12-13-10-8-7-9-11-13/h7-12H,4-6H2,1-3H3/b14-12-.
What are the key properties of ethyl (Z)-2-diethoxyphosphoryl-3-phenylprop-2-enedithioate?
ethyl (Z)-2-diethoxyphosphoryl-3-phenylprop-2-enedithioate has a molecular weight of 344.44 g/mol, XLogP of 5.37, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-diethoxyphosphoryl-3-phenylprop-2-enedithioate is sourced from PubChem (CID 101052143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).