1-[di(propan-2-yloxy)phosphorylsulfanylmethyl]-2-iodobenzene

C13H20IO3PS — CID 46855906

IUPAC1-[di(propan-2-yloxy)phosphorylsulfanylmethyl]-2-iodobenzene
SMILESCC(C)OP(=O)(OC(C)C)SCc1ccccc1I
InChIInChI=1S/C13H20IO3PS/c1-10(2)16-18(15,17-11(3)4)19-9-12-7-5-6-8-13(12)14/h5-8,10-11H,9H2,1-4H3
InChIKeyGYFBAUYFKNAVTG-UHFFFAOYSA-N
MW414.25 g/mol
LogP5.48
Rot. Bonds7

About 1-[di(propan-2-yloxy)phosphorylsulfanylmethyl]-2-iodobenzene

1-[di(propan-2-yloxy)phosphorylsulfanylmethyl]-2-iodobenzene (PubChem CID 46855906) has the molecular formula C13H20IO3PS and a molecular weight of 414.25 g/mol. Its IUPAC name is 1-[di(propan-2-yloxy)phosphorylsulfanylmethyl]-2-iodobenzene.

Molecular Properties

Compound Name1-[di(propan-2-yloxy)phosphorylsulfanylmethyl]-2-iodobenzene
PubChem CID46855906
Molecular FormulaC13H20IO3PS
Molecular Weight414.25 g/mol
Exact Mass413.99
IUPAC Name1-[di(propan-2-yloxy)phosphorylsulfanylmethyl]-2-iodobenzene
SMILESCC(C)OP(=O)(OC(C)C)SCc1ccccc1I
InChIInChI=1S/C13H20IO3PS/c1-10(2)16-18(15,17-11(3)4)19-9-12-7-5-6-8-13(12)14/h5-8,10-11H,9H2,1-4H3
InChIKeyGYFBAUYFKNAVTG-UHFFFAOYSA-N
XLogP5.48
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.25
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-di(propan-2-yloxy)phosphoryl-2-di(propan-2-yloxy)phosphorylsulfanylbenzene
CID 102532603
1-di(propan-2-yloxy)phosphorylsulfanylpropan-2-ol
CID 134469659
[tert-butyl(propan-2-yloxy)phosphoryl]benzene
CID 57270314
benzylsulfanyl dipropan-2-yl phosphate
CID 57006297
2-[(2-iodophenyl)methylsulfanyl]acetamide
CID 23089127
1-iodo-2-[(2-iodophenyl)methyl]benzene
CID 597023
benzyl di(propan-2-yloxy)phosphorylmethanedithioate
CID 12064358
1-[di(propan-2-yloxy)phosphorylmethyl]-2-ethenylbenzene
CID 87506474
3-(2-iodophenyl)-2-methoxypropanoic acid
CID 70425557
methyl (2S)-2-amino-3-(2-iodophenyl)propanoate
CID 20706036
[methyl(propan-2-yloxy)phosphoryl]methylbenzene
CID 11769791
1-[di(propan-2-yloxy)phosphorylmethyl]-2-nitrobenzene
CID 15205358

Frequently Asked Questions

What is the IUPAC name of 1-[di(propan-2-yloxy)phosphorylsulfanylmethyl]-2-iodobenzene?
The IUPAC name of 1-[di(propan-2-yloxy)phosphorylsulfanylmethyl]-2-iodobenzene (CID 46855906) is 1-[di(propan-2-yloxy)phosphorylsulfanylmethyl]-2-iodobenzene.
What is the SMILES notation for 1-[di(propan-2-yloxy)phosphorylsulfanylmethyl]-2-iodobenzene?
The canonical SMILES for 1-[di(propan-2-yloxy)phosphorylsulfanylmethyl]-2-iodobenzene is CC(C)OP(=O)(OC(C)C)SCc1ccccc1I.
What is the InChIKey of 1-[di(propan-2-yloxy)phosphorylsulfanylmethyl]-2-iodobenzene?
The InChIKey is GYFBAUYFKNAVTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20IO3PS/c1-10(2)16-18(15,17-11(3)4)19-9-12-7-5-6-8-13(12)14/h5-8,10-11H,9H2,1-4H3.
What are the key properties of 1-[di(propan-2-yloxy)phosphorylsulfanylmethyl]-2-iodobenzene?
1-[di(propan-2-yloxy)phosphorylsulfanylmethyl]-2-iodobenzene has a molecular weight of 414.25 g/mol, XLogP of 5.48, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[di(propan-2-yloxy)phosphorylsulfanylmethyl]-2-iodobenzene is sourced from PubChem (CID 46855906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).