trisodium;dodecane-1-thiol;2-hydroxypropane-1,2,3-tricarboxylate

C18H31Na3O7S — CID 174870343

IUPACtrisodium;dodecane-1-thiol;2-hydroxypropane-1,2,3-tricarboxylate
SMILESCCCCCCCCCCCCS.O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].[Na+].[Na+].[Na+]
InChIInChI=1S/C12H26S.C6H8O7.3Na/c1-2-3-4-5-6-7-8-9-10-11-12-13;7-3(8)1-6(13,5(11)12)2-4(9)10;;;/h13H,2-12H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;/q;;3*+1/p-3
InChIKeyVGTHDVURERYEOU-UHFFFAOYSA-K
MW460.48 g/mol
LogP-9.40
Rot. Bonds15

About trisodium;dodecane-1-thiol;2-hydroxypropane-1,2,3-tricarboxylate

trisodium;dodecane-1-thiol;2-hydroxypropane-1,2,3-tricarboxylate (PubChem CID 174870343) has the molecular formula C18H31Na3O7S and a molecular weight of 460.48 g/mol. Its IUPAC name is trisodium;dodecane-1-thiol;2-hydroxypropane-1,2,3-tricarboxylate.

Molecular Properties

Compound Nametrisodium;dodecane-1-thiol;2-hydroxypropane-1,2,3-tricarboxylate
PubChem CID174870343
Molecular FormulaC18H31Na3O7S
Molecular Weight460.48 g/mol
Exact Mass460.15
IUPAC Nametrisodium;dodecane-1-thiol;2-hydroxypropane-1,2,3-tricarboxylate
SMILESCCCCCCCCCCCCS.O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].[Na+].[Na+].[Na+]
InChIInChI=1S/C12H26S.C6H8O7.3Na/c1-2-3-4-5-6-7-8-9-10-11-12-13;7-3(8)1-6(13,5(11)12)2-4(9)10;;;/h13H,2-12H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;/q;;3*+1/p-3
InChIKeyVGTHDVURERYEOU-UHFFFAOYSA-K
XLogP-9.40
TPSA140.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.48
LogP ≤ 5-9.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

decane-1-thiol acetate
CID 22212628
calcium;dodecane-1-thiol;carbonate
CID 175411308
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CID 3056942
nonasodium;tris(2-hydroxypropane-1,2,3-tricarboxylate);hydrate
CID 172827703
sodium;2-hydroxypropane-1,2,3-tricarboxylate;nickel(2+)
CID 172852177
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CID 23327033
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CID 15251596
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CID 23509131
hexan-1-amine;hexylazanium;2-hydroxypropane-1,2,3-tricarboxylate
CID 161172620
trizinc;ethanol;bis(2-hydroxypropane-1,2,3-tricarboxylate)
CID 175506408
potassium;trisodium;2-hydroxypropane-1,2,3-tricarboxylate;acetate;dihydrate
CID 173181052
acetic acid;bis(2-hydroxypropane-1,2,3-tricarboxylate);uranium
CID 159987466

Frequently Asked Questions

What is the IUPAC name of trisodium;dodecane-1-thiol;2-hydroxypropane-1,2,3-tricarboxylate?
The IUPAC name of trisodium;dodecane-1-thiol;2-hydroxypropane-1,2,3-tricarboxylate (CID 174870343) is trisodium;dodecane-1-thiol;2-hydroxypropane-1,2,3-tricarboxylate.
What is the SMILES notation for trisodium;dodecane-1-thiol;2-hydroxypropane-1,2,3-tricarboxylate?
The canonical SMILES for trisodium;dodecane-1-thiol;2-hydroxypropane-1,2,3-tricarboxylate is CCCCCCCCCCCCS.O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;dodecane-1-thiol;2-hydroxypropane-1,2,3-tricarboxylate?
The InChIKey is VGTHDVURERYEOU-UHFFFAOYSA-K. The full InChI is InChI=1S/C12H26S.C6H8O7.3Na/c1-2-3-4-5-6-7-8-9-10-11-12-13;7-3(8)1-6(13,5(11)12)2-4(9)10;;;/h13H,2-12H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;/q;;3*+1/p-3.
What are the key properties of trisodium;dodecane-1-thiol;2-hydroxypropane-1,2,3-tricarboxylate?
trisodium;dodecane-1-thiol;2-hydroxypropane-1,2,3-tricarboxylate has a molecular weight of 460.48 g/mol, XLogP of -9.40, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;dodecane-1-thiol;2-hydroxypropane-1,2,3-tricarboxylate is sourced from PubChem (CID 174870343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).