[[(Z)-3,3-dimethyl-2-phenylsulfanylbut-1-enyl]-phenoxyphosphoryl]oxybenzene

C24H25O3PS — CID 11015409

IUPAC[[(Z)-3,3-dimethyl-2-phenylsulfanylbut-1-enyl]-phenoxyphosphoryl]oxybenzene
SMILESCC(C)(C)/C(=C/P(=O)(Oc1ccccc1)Oc1ccccc1)Sc1ccccc1
InChIInChI=1S/C24H25O3PS/c1-24(2,3)23(29-22-17-11-6-12-18-22)19-28(25,26-20-13-7-4-8-14-20)27-21-15-9-5-10-16-21/h4-19H,1-3H3/b23-19-
InChIKeyPDXVTHIFMYEIMP-NMWGTECJSA-N
MW424.50 g/mol
LogP8.02
Rot. Bonds7

About [[(Z)-3,3-dimethyl-2-phenylsulfanylbut-1-enyl]-phenoxyphosphoryl]oxybenzene

[[(Z)-3,3-dimethyl-2-phenylsulfanylbut-1-enyl]-phenoxyphosphoryl]oxybenzene (PubChem CID 11015409) has the molecular formula C24H25O3PS and a molecular weight of 424.50 g/mol. Its IUPAC name is [[(Z)-3,3-dimethyl-2-phenylsulfanylbut-1-enyl]-phenoxyphosphoryl]oxybenzene.

Molecular Properties

Compound Name[[(Z)-3,3-dimethyl-2-phenylsulfanylbut-1-enyl]-phenoxyphosphoryl]oxybenzene
PubChem CID11015409
Molecular FormulaC24H25O3PS
Molecular Weight424.50 g/mol
Exact Mass424.13
IUPAC Name[[(Z)-3,3-dimethyl-2-phenylsulfanylbut-1-enyl]-phenoxyphosphoryl]oxybenzene
SMILESCC(C)(C)/C(=C/P(=O)(Oc1ccccc1)Oc1ccccc1)Sc1ccccc1
InChIInChI=1S/C24H25O3PS/c1-24(2,3)23(29-22-17-11-6-12-18-22)19-28(25,26-20-13-7-4-8-14-20)27-21-15-9-5-10-16-21/h4-19H,1-3H3/b23-19-
InChIKeyPDXVTHIFMYEIMP-NMWGTECJSA-N
XLogP8.02
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.50
LogP ≤ 58.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[[(1Z,8Z)-9-diphenoxyphosphoryl-2,8-bis(phenylsulfanyl)nona-1,8-dienyl]-phenoxyphosphoryl]oxybenzene
CID 177417692
1,2,2-tris(phenylsulfanyl)ethenylsulfanylbenzene
CID 2755609
[tert-butyl(phenyl)phosphoryl]oxybenzene
CID 91326926
(3E,6E)-3-ethoxy-2,2,8,8-tetramethyl-7-phenylsulfanylnona-3,6-dien-5-one
CID 10712627
(2-diphenoxyphosphoryl-1-phenylethenyl)benzene;pyridin-1-ium;bromide
CID 175410669
phenyl 2,4,4-trimethylpentan-2-yl hydrogen phosphate
CID 20505103
2,2-dimethylpropyl(phenoxy)phosphinic acid
CID 20835951
S-phenyl prop-2-ynethioate
CID 89295434
diphenoxyphosphorylmethylidene(diphosphanyl)phosphane
CID 90711978
[ethyl(phenylsulfanyl)phosphoryl]oxybenzene
CID 66677428
bis(2-methylbutan-2-yl) phenyl phosphate
CID 174786523
CID 131875092
CID 131875092

Frequently Asked Questions

What is the IUPAC name of [[(Z)-3,3-dimethyl-2-phenylsulfanylbut-1-enyl]-phenoxyphosphoryl]oxybenzene?
The IUPAC name of [[(Z)-3,3-dimethyl-2-phenylsulfanylbut-1-enyl]-phenoxyphosphoryl]oxybenzene (CID 11015409) is [[(Z)-3,3-dimethyl-2-phenylsulfanylbut-1-enyl]-phenoxyphosphoryl]oxybenzene.
What is the SMILES notation for [[(Z)-3,3-dimethyl-2-phenylsulfanylbut-1-enyl]-phenoxyphosphoryl]oxybenzene?
The canonical SMILES for [[(Z)-3,3-dimethyl-2-phenylsulfanylbut-1-enyl]-phenoxyphosphoryl]oxybenzene is CC(C)(C)/C(=C/P(=O)(Oc1ccccc1)Oc1ccccc1)Sc1ccccc1.
What is the InChIKey of [[(Z)-3,3-dimethyl-2-phenylsulfanylbut-1-enyl]-phenoxyphosphoryl]oxybenzene?
The InChIKey is PDXVTHIFMYEIMP-NMWGTECJSA-N. The full InChI is InChI=1S/C24H25O3PS/c1-24(2,3)23(29-22-17-11-6-12-18-22)19-28(25,26-20-13-7-4-8-14-20)27-21-15-9-5-10-16-21/h4-19H,1-3H3/b23-19-.
What are the key properties of [[(Z)-3,3-dimethyl-2-phenylsulfanylbut-1-enyl]-phenoxyphosphoryl]oxybenzene?
[[(Z)-3,3-dimethyl-2-phenylsulfanylbut-1-enyl]-phenoxyphosphoryl]oxybenzene has a molecular weight of 424.50 g/mol, XLogP of 8.02, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[(Z)-3,3-dimethyl-2-phenylsulfanylbut-1-enyl]-phenoxyphosphoryl]oxybenzene is sourced from PubChem (CID 11015409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).