actinium;6-(benzenesulfinyl)-2,5-dimethyloxane-3,4-diol

C13H18Ac2O4S — CID 20677824

IUPACactinium;6-(benzenesulfinyl)-2,5-dimethyloxane-3,4-diol
SMILESCC1OC(S(=O)c2ccccc2)C(C)C(O)C1O.[Ac].[Ac]
InChIInChI=1S/C13H18O4S.2Ac/c1-8-11(14)12(15)9(2)17-13(8)18(16)10-6-4-3-5-7-10;;/h3-9,11-15H,1-2H3;;
InChIKeyFVZPKCGZVPNRQC-UHFFFAOYSA-N
MW724.35 g/mol
LogP0.90
Rot. Bonds2

About actinium;6-(benzenesulfinyl)-2,5-dimethyloxane-3,4-diol

actinium;6-(benzenesulfinyl)-2,5-dimethyloxane-3,4-diol (PubChem CID 20677824) has the molecular formula C13H18Ac2O4S and a molecular weight of 724.35 g/mol. Its IUPAC name is actinium;6-(benzenesulfinyl)-2,5-dimethyloxane-3,4-diol.

Molecular Properties

Compound Nameactinium;6-(benzenesulfinyl)-2,5-dimethyloxane-3,4-diol
PubChem CID20677824
Molecular FormulaC13H18Ac2O4S
Molecular Weight724.35 g/mol
Exact Mass724.15
IUPAC Nameactinium;6-(benzenesulfinyl)-2,5-dimethyloxane-3,4-diol
SMILESCC1OC(S(=O)c2ccccc2)C(C)C(O)C1O.[Ac].[Ac]
InChIInChI=1S/C13H18O4S.2Ac/c1-8-11(14)12(15)9(2)17-13(8)18(16)10-6-4-3-5-7-10;;/h3-9,11-15H,1-2H3;;
InChIKeyFVZPKCGZVPNRQC-UHFFFAOYSA-N
XLogP0.90
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500724.35
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

phenyl thio-beta-D-galactopyranoside
CID 2802071
2-methyl-6-[(E)-3-phenylprop-2-enyl]sulfanyloxane-3,4,5-triol
CID 20258403
(2R,3R,4S,5R,6S)-2-(Hydroxymethyl)-6-(p-tolylthio)tetrahydro-2H-pyran-3,4,5-triol
CID 7315241
alpha-D-Glucopyranoside, phenyl 1-thio-
CID 54171670
beta-D-Glucofuranoside, phenyl 1-thio-
CID 57147889
Phenyl beta-D-thiogalactopyranoside
CID 314404
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(phenylsulfanylmethyl)oxolane-3,4-diol
CID 46875436
2-Phenylethyl alpha-D-mannopyranosyl sulfone
CID 51351561
Benzyl Alpha-D-Mannopyranosyl Sulfone
CID 51351570
(Rs)-2-phenylethyl alpha-D-mannopyranosyl sulfoxide
CID 51351571
(2R,3S,4S,5S,6R)-2-benzylsulfinyl-6-(hydroxymethyl)oxane-3,4,5-triol
CID 53320172
(2S,3S,4S,5S,6S)-2-(benzenesulfonylmethyl)-6-methoxyoxane-3,4,5-triol
CID 127028585

Frequently Asked Questions

What is the IUPAC name of actinium;6-(benzenesulfinyl)-2,5-dimethyloxane-3,4-diol?
The IUPAC name of actinium;6-(benzenesulfinyl)-2,5-dimethyloxane-3,4-diol (CID 20677824) is actinium;6-(benzenesulfinyl)-2,5-dimethyloxane-3,4-diol.
What is the SMILES notation for actinium;6-(benzenesulfinyl)-2,5-dimethyloxane-3,4-diol?
The canonical SMILES for actinium;6-(benzenesulfinyl)-2,5-dimethyloxane-3,4-diol is CC1OC(S(=O)c2ccccc2)C(C)C(O)C1O.[Ac].[Ac].
What is the InChIKey of actinium;6-(benzenesulfinyl)-2,5-dimethyloxane-3,4-diol?
The InChIKey is FVZPKCGZVPNRQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4S.2Ac/c1-8-11(14)12(15)9(2)17-13(8)18(16)10-6-4-3-5-7-10;;/h3-9,11-15H,1-2H3;;.
What are the key properties of actinium;6-(benzenesulfinyl)-2,5-dimethyloxane-3,4-diol?
actinium;6-(benzenesulfinyl)-2,5-dimethyloxane-3,4-diol has a molecular weight of 724.35 g/mol, XLogP of 0.90, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for actinium;6-(benzenesulfinyl)-2,5-dimethyloxane-3,4-diol is sourced from PubChem (CID 20677824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).