tris[1,1,2-tris(sulfanyl)ethyl] 2-hydroxypropane-1,2,3-tricarboxylate

C12H20O7S9 — CID 19025986

IUPACtris[1,1,2-tris(sulfanyl)ethyl] 2-hydroxypropane-1,2,3-tricarboxylate
SMILESO=C(CC(O)(CC(=O)OC(S)(S)CS)C(=O)OC(S)(S)CS)OC(S)(S)CS
InChIInChI=1S/C12H20O7S9/c13-6(17-10(23,24)3-20)1-9(16,8(15)19-12(27,28)5-22)2-7(14)18-11(25,26)4-21/h16,20-28H,1-5H2
InChIKeyCJQLSOBQWWDTOU-UHFFFAOYSA-N
MW564.89 g/mol
LogP1.46
Rot. Bonds11

About tris[1,1,2-tris(sulfanyl)ethyl] 2-hydroxypropane-1,2,3-tricarboxylate

tris[1,1,2-tris(sulfanyl)ethyl] 2-hydroxypropane-1,2,3-tricarboxylate (PubChem CID 19025986) has the molecular formula C12H20O7S9 and a molecular weight of 564.89 g/mol. Its IUPAC name is tris[1,1,2-tris(sulfanyl)ethyl] 2-hydroxypropane-1,2,3-tricarboxylate.

Molecular Properties

Compound Nametris[1,1,2-tris(sulfanyl)ethyl] 2-hydroxypropane-1,2,3-tricarboxylate
PubChem CID19025986
Molecular FormulaC12H20O7S9
Molecular Weight564.89 g/mol
Exact Mass563.87
IUPAC Nametris[1,1,2-tris(sulfanyl)ethyl] 2-hydroxypropane-1,2,3-tricarboxylate
SMILESO=C(CC(O)(CC(=O)OC(S)(S)CS)C(=O)OC(S)(S)CS)OC(S)(S)CS
InChIInChI=1S/C12H20O7S9/c13-6(17-10(23,24)3-20)1-9(16,8(15)19-12(27,28)5-22)2-7(14)18-11(25,26)4-21/h16,20-28H,1-5H2
InChIKeyCJQLSOBQWWDTOU-UHFFFAOYSA-N
XLogP1.46
TPSA99.13 Ų
H-Bond Donors10
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500564.89
LogP ≤ 51.46
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

triethyl 2-hydroxypropane-1,2,3-tricarboxylate
CID 6506
propan-2-one;triethyl 2-hydroxypropane-1,2,3-tricarboxylate
CID 21254515
ethenol;triethyl 2-hydroxypropane-1,2,3-tricarboxylate
CID 174945100
3-acetyloxycarbonyl-3-hydroxy-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 135221063
tris(3,3-dimethylbutanoyl) 2-hydroxypropane-1,2,3-tricarboxylate
CID 87570352
2-methylpropanoic acid;triethyl 2-hydroxypropane-1,2,3-tricarboxylate
CID 88522773
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2,2,3-tris(sulfanyl)propanoate
CID 54558149
triundecyl 2-hydroxypropane-1,2,3-tricarboxylate
CID 121388150
ethyl (2S)-2-amino-2-methyl-3-sulfanylpropanoate
CID 45082477
2-O-butyl 1-O,3-O-diheptyl 2-hydroxypropane-1,2,3-tricarboxylate
CID 126563397
ethyl 2,2-bis(sulfanylmethyl)butanoate
CID 87450503
1,2-bis(sulfanyl)ethane-1,1-diol
CID 150334955

Frequently Asked Questions

What is the IUPAC name of tris[1,1,2-tris(sulfanyl)ethyl] 2-hydroxypropane-1,2,3-tricarboxylate?
The IUPAC name of tris[1,1,2-tris(sulfanyl)ethyl] 2-hydroxypropane-1,2,3-tricarboxylate (CID 19025986) is tris[1,1,2-tris(sulfanyl)ethyl] 2-hydroxypropane-1,2,3-tricarboxylate.
What is the SMILES notation for tris[1,1,2-tris(sulfanyl)ethyl] 2-hydroxypropane-1,2,3-tricarboxylate?
The canonical SMILES for tris[1,1,2-tris(sulfanyl)ethyl] 2-hydroxypropane-1,2,3-tricarboxylate is O=C(CC(O)(CC(=O)OC(S)(S)CS)C(=O)OC(S)(S)CS)OC(S)(S)CS.
What is the InChIKey of tris[1,1,2-tris(sulfanyl)ethyl] 2-hydroxypropane-1,2,3-tricarboxylate?
The InChIKey is CJQLSOBQWWDTOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O7S9/c13-6(17-10(23,24)3-20)1-9(16,8(15)19-12(27,28)5-22)2-7(14)18-11(25,26)4-21/h16,20-28H,1-5H2.
What are the key properties of tris[1,1,2-tris(sulfanyl)ethyl] 2-hydroxypropane-1,2,3-tricarboxylate?
tris[1,1,2-tris(sulfanyl)ethyl] 2-hydroxypropane-1,2,3-tricarboxylate has a molecular weight of 564.89 g/mol, XLogP of 1.46, 11 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tris[1,1,2-tris(sulfanyl)ethyl] 2-hydroxypropane-1,2,3-tricarboxylate is sourced from PubChem (CID 19025986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).