CID 164754556

C11H19O5P3S3SiTl3- — CID 164754556

IUPAC—
SMILESC[Si](C)(C)C#C[C@H]1O[C@H](CO)[C@@H](O[Tl]=[P+]=S)[C@H](O[SH-]#P)[C@@H]1O[SH-]#P.[Tl].[Tl]
InChIInChI=1S/C11H19O5P2S2Si.PS.3Tl/c1-21(2,3)5-4-7-10(15-19-17)11(16-20-18)9(13)8(6-12)14-7;1-2;;;/h7-12,19-20H,6H2,1-3H3;;;;/q-3;-1;;;+3/t7-,8-,9-,10-,11+;;;;/m1..../s1
InChIKeyFJEKPMKGRXXOTJ-NIVAPZFOSA-N
MW1061.63 g/mol
LogP1.07
Rot. Bonds5

About CID 164754556

CID 164754556 (PubChem CID 164754556) has the molecular formula C11H19O5P3S3SiTl3- and a molecular weight of 1061.63 g/mol.

Molecular Properties

Compound NameCID 164754556
PubChem CID164754556
Molecular FormulaC11H19O5P3S3SiTl3-
Molecular Weight1061.63 g/mol
Exact Mass1062.86
IUPAC Name—
SMILESC[Si](C)(C)C#C[C@H]1O[C@H](CO)[C@@H](O[Tl]=[P+]=S)[C@H](O[SH-]#P)[C@@H]1O[SH-]#P.[Tl].[Tl]
InChIInChI=1S/C11H19O5P2S2Si.PS.3Tl/c1-21(2,3)5-4-7-10(15-19-17)11(16-20-18)9(13)8(6-12)14-7;1-2;;;/h7-12,19-20H,6H2,1-3H3;;;;/q-3;-1;;;+3/t7-,8-,9-,10-,11+;;;;/m1..../s1
InChIKeyFJEKPMKGRXXOTJ-NIVAPZFOSA-N
XLogP1.07
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 5001061.63
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze CID 164754556 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R,3R,4R,5R,6R)-6-(2-trimethylsilylethynyl)-3,4,5-tris[tri(propan-2-yl)silyloxy]oxan-2-yl]methanol
CID 90354928
[(2S,3S,4S,5S,6R)-3,4-dimethyl-6-(2-trimethylsilylethynyl)-5-tri(propan-2-yl)silyloxyoxan-2-yl]methanol
CID 90365497
[(2R,3R)-3-[2-tri(propan-2-yl)silylethynyl]oxiran-2-yl]methanol;(E)-5-tri(propan-2-yl)silylpent-2-en-4-yn-1-ol
CID 159467371
trimethyl-[2-[(2R,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]ethynyl]silane
CID 90251229
[(2R,3R,4R,5R)-5-(hydroxymethyl)-3,4-dimethoxyoxolan-2-yl]methanol
CID 102375568
[(2S,3S,4S,5R,6S)-3,4-diacetyloxy-5-azido-6-(2-trimethylsilylethynyl)oxan-2-yl]methyl acetate
CID 22524541
[(3R,6R)-6-[(2R,5R)-6-(hydroxymethyl)-3,4,5-tris(trimethylsilyloxy)oxan-2-yl]oxy-3,4,5-tris(trimethylsilyloxy)oxan-2-yl]methanol
CID 135021954
(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-4-methyl-6-prop-1-ynyloxane-3,5-diol
CID 90365440
[(2R,3S,4R,5S,6R)-6-pent-1-ynyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol
CID 11641847
(2S,3R,5R)-2-(hydroxymethyl)-5-methyloxolan-3-ol
CID 59795765
(2R)-2-(hydroxymethyl)-5-methyloxolan-3-ol
CID 88979913
[6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]methanol
CID 130148196

Frequently Asked Questions

What is the IUPAC name of CID 164754556?
The IUPAC name of CID 164754556 (CID 164754556) is not available.
What is the SMILES notation for CID 164754556?
The canonical SMILES for CID 164754556 is C[Si](C)(C)C#C[C@H]1O[C@H](CO)[C@@H](O[Tl]=[P+]=S)[C@H](O[SH-]#P)[C@@H]1O[SH-]#P.[Tl].[Tl].
What is the InChIKey of CID 164754556?
The InChIKey is FJEKPMKGRXXOTJ-NIVAPZFOSA-N. The full InChI is InChI=1S/C11H19O5P2S2Si.PS.3Tl/c1-21(2,3)5-4-7-10(15-19-17)11(16-20-18)9(13)8(6-12)14-7;1-2;;;/h7-12,19-20H,6H2,1-3H3;;;;/q-3;-1;;;+3/t7-,8-,9-,10-,11+;;;;/m1..../s1.
What are the key properties of CID 164754556?
CID 164754556 has a molecular weight of 1061.63 g/mol, XLogP of 1.07, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164754556 is sourced from PubChem (CID 164754556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).