S-[(1Z,3E)-2-diethoxyphosphoryloxy-4-phenylbuta-1,3-dienyl] ethanethioate

C16H21O5PS — CID 134932310

IUPACS-[(1Z,3E)-2-diethoxyphosphoryloxy-4-phenylbuta-1,3-dienyl] ethanethioate
SMILESCCOP(=O)(OCC)OC(=C\SC(C)=O)/C=C/c1ccccc1
InChIInChI=1S/C16H21O5PS/c1-4-19-22(18,20-5-2)21-16(13-23-14(3)17)12-11-15-9-7-6-8-10-15/h6-13H,4-5H2,1-3H3/b12-11+,16-13-
InChIKeyDDQDMSHJHRJZKE-SSLWBDRLSA-N
MW356.38 g/mol
LogP5.02
Rot. Bonds9

About S-[(1Z,3E)-2-diethoxyphosphoryloxy-4-phenylbuta-1,3-dienyl] ethanethioate

S-[(1Z,3E)-2-diethoxyphosphoryloxy-4-phenylbuta-1,3-dienyl] ethanethioate (PubChem CID 134932310) has the molecular formula C16H21O5PS and a molecular weight of 356.38 g/mol. Its IUPAC name is S-[(1Z,3E)-2-diethoxyphosphoryloxy-4-phenylbuta-1,3-dienyl] ethanethioate.

Molecular Properties

Compound NameS-[(1Z,3E)-2-diethoxyphosphoryloxy-4-phenylbuta-1,3-dienyl] ethanethioate
PubChem CID134932310
Molecular FormulaC16H21O5PS
Molecular Weight356.38 g/mol
Exact Mass356.08
IUPAC NameS-[(1Z,3E)-2-diethoxyphosphoryloxy-4-phenylbuta-1,3-dienyl] ethanethioate
SMILESCCOP(=O)(OCC)OC(=C\SC(C)=O)/C=C/c1ccccc1
InChIInChI=1S/C16H21O5PS/c1-4-19-22(18,20-5-2)21-16(13-23-14(3)17)12-11-15-9-7-6-8-10-15/h6-13H,4-5H2,1-3H3/b12-11+,16-13-
InChIKeyDDQDMSHJHRJZKE-SSLWBDRLSA-N
XLogP5.02
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.38
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[2,2-dichloro-1-[ethoxy(phenyl)phosphoryl]ethenyl]-3-phenylprop-2-enamide
CID 11864836
[(1E,3E)-2-diethoxyphosphoryl-4-phenylbuta-1,3-dienyl] acetate
CID 11120882
ethyl (E)-2-diethoxyphosphoryl-3-oxo-5-phenylpent-4-enoate
CID 10713093
[(E,3E)-3-(diethoxyphosphorylmethylidene)hept-1-enyl]benzene
CID 134934285
(E)-4-diethoxyphosphorylsulfanyl-4-methyl-1-phenyldec-1-en-3-one
CID 12064155
diethyl 1-phenylprop-1-enyl phosphate
CID 71355749
ethyl acetate;(Z)-3-phenylprop-2-enoic acid
CID 174849368
[(E)-4-oxo-4-phenylbut-2-en-2-yl] 3-phenylprop-2-enoate
CID 169006927
methyl (E)-2-diethoxyphosphoryloxy-4-phenylbut-3-enoate
CID 177460867
[(E)-3-phenylprop-2-enoyl]carbamic acid
CID 140993183
(E,4E)-4-(diethoxyphosphorylmethylidene)-1-phenyloct-1-en-3-one
CID 11810245
ethyl acetate;ethyl (E)-3-phenylprop-2-enoate
CID 163289975

Frequently Asked Questions

What is the IUPAC name of S-[(1Z,3E)-2-diethoxyphosphoryloxy-4-phenylbuta-1,3-dienyl] ethanethioate?
The IUPAC name of S-[(1Z,3E)-2-diethoxyphosphoryloxy-4-phenylbuta-1,3-dienyl] ethanethioate (CID 134932310) is S-[(1Z,3E)-2-diethoxyphosphoryloxy-4-phenylbuta-1,3-dienyl] ethanethioate.
What is the SMILES notation for S-[(1Z,3E)-2-diethoxyphosphoryloxy-4-phenylbuta-1,3-dienyl] ethanethioate?
The canonical SMILES for S-[(1Z,3E)-2-diethoxyphosphoryloxy-4-phenylbuta-1,3-dienyl] ethanethioate is CCOP(=O)(OCC)OC(=C\SC(C)=O)/C=C/c1ccccc1.
What is the InChIKey of S-[(1Z,3E)-2-diethoxyphosphoryloxy-4-phenylbuta-1,3-dienyl] ethanethioate?
The InChIKey is DDQDMSHJHRJZKE-SSLWBDRLSA-N. The full InChI is InChI=1S/C16H21O5PS/c1-4-19-22(18,20-5-2)21-16(13-23-14(3)17)12-11-15-9-7-6-8-10-15/h6-13H,4-5H2,1-3H3/b12-11+,16-13-.
What are the key properties of S-[(1Z,3E)-2-diethoxyphosphoryloxy-4-phenylbuta-1,3-dienyl] ethanethioate?
S-[(1Z,3E)-2-diethoxyphosphoryloxy-4-phenylbuta-1,3-dienyl] ethanethioate has a molecular weight of 356.38 g/mol, XLogP of 5.02, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(1Z,3E)-2-diethoxyphosphoryloxy-4-phenylbuta-1,3-dienyl] ethanethioate is sourced from PubChem (CID 134932310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).