1,1-bis(diethoxyphosphoryl)but-3-enylsulfanylbenzene

C18H30O6P2S — CID 19842918

IUPAC1,1-bis(diethoxyphosphoryl)but-3-enylsulfanylbenzene
SMILESC=CCC(Sc1ccccc1)(P(=O)(OCC)OCC)P(=O)(OCC)OCC
InChIInChI=1S/C18H30O6P2S/c1-6-16-18(25(19,21-7-2)22-8-3,26(20,23-9-4)24-10-5)27-17-14-12-11-13-15-17/h6,11-15H,1,7-10,16H2,2-5H3
InChIKeyWJRTYNINNWWJLZ-UHFFFAOYSA-N
MW436.45 g/mol
LogP6.54
Rot. Bonds14

About 1,1-bis(diethoxyphosphoryl)but-3-enylsulfanylbenzene

1,1-bis(diethoxyphosphoryl)but-3-enylsulfanylbenzene (PubChem CID 19842918) has the molecular formula C18H30O6P2S and a molecular weight of 436.45 g/mol. Its IUPAC name is 1,1-bis(diethoxyphosphoryl)but-3-enylsulfanylbenzene.

Molecular Properties

Compound Name1,1-bis(diethoxyphosphoryl)but-3-enylsulfanylbenzene
PubChem CID19842918
Molecular FormulaC18H30O6P2S
Molecular Weight436.45 g/mol
Exact Mass436.12
IUPAC Name1,1-bis(diethoxyphosphoryl)but-3-enylsulfanylbenzene
SMILESC=CCC(Sc1ccccc1)(P(=O)(OCC)OCC)P(=O)(OCC)OCC
InChIInChI=1S/C18H30O6P2S/c1-6-16-18(25(19,21-7-2)22-8-3,26(20,23-9-4)24-10-5)27-17-14-12-11-13-15-17/h6,11-15H,1,7-10,16H2,2-5H3
InChIKeyWJRTYNINNWWJLZ-UHFFFAOYSA-N
XLogP6.54
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.45
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

Fonofos oxon
CID 13675
Diethyl phenylthiomethylphosphonate
CID 99227
Diethyl fluoro(phenylsulfonyl)methylphosphonate
CID 11833843
Phosphorothioic acid, O,O-diethyl S-phenyl ester
CID 573125
Phosphoric acid, diethyl 1-(phenylthio)vinyl ester
CID 200572
CID 11659112
CID 11659112
Diethyl ((phenylsulfonyl)methyl)phosphonate
CID 10891636
Phosphonic acid, ((ethylthio)(phenylthio)methylene)bis-, tetraethyl ester
CID 3047930
Diethyl (phenylthiomethyl-13C)phosphonate
CID 87229060
(1-Diethoxyphosphoryl-1-fluoro-3-methylbutyl)sulfonylbenzene
CID 101149171
(Diethoxyphosphoryl-fluoromethyl)sulfanylbenzene
CID 10468769
Diethoxyphosphoryl-methylsulfinyl-benzene
CID 10858739

Frequently Asked Questions

What is the IUPAC name of 1,1-bis(diethoxyphosphoryl)but-3-enylsulfanylbenzene?
The IUPAC name of 1,1-bis(diethoxyphosphoryl)but-3-enylsulfanylbenzene (CID 19842918) is 1,1-bis(diethoxyphosphoryl)but-3-enylsulfanylbenzene.
What is the SMILES notation for 1,1-bis(diethoxyphosphoryl)but-3-enylsulfanylbenzene?
The canonical SMILES for 1,1-bis(diethoxyphosphoryl)but-3-enylsulfanylbenzene is C=CCC(Sc1ccccc1)(P(=O)(OCC)OCC)P(=O)(OCC)OCC.
What is the InChIKey of 1,1-bis(diethoxyphosphoryl)but-3-enylsulfanylbenzene?
The InChIKey is WJRTYNINNWWJLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O6P2S/c1-6-16-18(25(19,21-7-2)22-8-3,26(20,23-9-4)24-10-5)27-17-14-12-11-13-15-17/h6,11-15H,1,7-10,16H2,2-5H3.
What are the key properties of 1,1-bis(diethoxyphosphoryl)but-3-enylsulfanylbenzene?
1,1-bis(diethoxyphosphoryl)but-3-enylsulfanylbenzene has a molecular weight of 436.45 g/mol, XLogP of 6.54, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(diethoxyphosphoryl)but-3-enylsulfanylbenzene is sourced from PubChem (CID 19842918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).