lithium 2-(2-hydroxypropan-2-yl)-1,3-thiazole-5-sulfinate

C6H8LiNO3S2 — CID 137443207

IUPAClithium 2-(2-hydroxypropan-2-yl)-1,3-thiazole-5-sulfinate
SMILESCC(C)(O)c1ncc(S(=O)[O-])s1.[Li+]
InChIInChI=1S/C6H9NO3S2.Li/c1-6(2,8)5-7-3-4(11-5)12(9)10;/h3,8H,1-2H3,(H,9,10);/q;+1/p-1
InChIKeySVBOXTXKZMONPP-UHFFFAOYSA-M
MW213.21 g/mol
LogP-2.39
Rot. Bonds2

About lithium 2-(2-hydroxypropan-2-yl)-1,3-thiazole-5-sulfinate

lithium 2-(2-hydroxypropan-2-yl)-1,3-thiazole-5-sulfinate (PubChem CID 137443207) has the molecular formula C6H8LiNO3S2 and a molecular weight of 213.21 g/mol. Its IUPAC name is lithium 2-(2-hydroxypropan-2-yl)-1,3-thiazole-5-sulfinate.

Molecular Properties

Compound Namelithium 2-(2-hydroxypropan-2-yl)-1,3-thiazole-5-sulfinate
PubChem CID137443207
Molecular FormulaC6H8LiNO3S2
Molecular Weight213.21 g/mol
Exact Mass213.01
IUPAC Namelithium 2-(2-hydroxypropan-2-yl)-1,3-thiazole-5-sulfinate
SMILESCC(C)(O)c1ncc(S(=O)[O-])s1.[Li+]
InChIInChI=1S/C6H9NO3S2.Li/c1-6(2,8)5-7-3-4(11-5)12(9)10;/h3,8H,1-2H3,(H,9,10);/q;+1/p-1
InChIKeySVBOXTXKZMONPP-UHFFFAOYSA-M
XLogP-2.39
TPSA73.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.21
LogP ≤ 5-2.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of lithium 2-(2-hydroxypropan-2-yl)-1,3-thiazole-5-sulfinate?
The IUPAC name of lithium 2-(2-hydroxypropan-2-yl)-1,3-thiazole-5-sulfinate (CID 137443207) is lithium 2-(2-hydroxypropan-2-yl)-1,3-thiazole-5-sulfinate.
What is the SMILES notation for lithium 2-(2-hydroxypropan-2-yl)-1,3-thiazole-5-sulfinate?
The canonical SMILES for lithium 2-(2-hydroxypropan-2-yl)-1,3-thiazole-5-sulfinate is CC(C)(O)c1ncc(S(=O)[O-])s1.[Li+].
What is the InChIKey of lithium 2-(2-hydroxypropan-2-yl)-1,3-thiazole-5-sulfinate?
The InChIKey is SVBOXTXKZMONPP-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H9NO3S2.Li/c1-6(2,8)5-7-3-4(11-5)12(9)10;/h3,8H,1-2H3,(H,9,10);/q;+1/p-1.
What are the key properties of lithium 2-(2-hydroxypropan-2-yl)-1,3-thiazole-5-sulfinate?
lithium 2-(2-hydroxypropan-2-yl)-1,3-thiazole-5-sulfinate has a molecular weight of 213.21 g/mol, XLogP of -2.39, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 2-(2-hydroxypropan-2-yl)-1,3-thiazole-5-sulfinate is sourced from PubChem (CID 137443207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).