2-(2-hydroxypropan-2-yl)-1,3-thiazole-5-sulfinic acid

C6H9NO3S2 — CID 137443208

IUPAC2-(2-hydroxypropan-2-yl)-1,3-thiazole-5-sulfinic acid
SMILESCC(C)(O)c1ncc(S(=O)O)s1
InChIInChI=1S/C6H9NO3S2/c1-6(2,8)5-7-3-4(11-5)12(9)10/h3,8H,1-2H3,(H,9,10)
InChIKeyVDOYLWJEFJDOJO-UHFFFAOYSA-N
MW207.28 g/mol
LogP0.95
Rot. Bonds2

About 2-(2-hydroxypropan-2-yl)-1,3-thiazole-5-sulfinic acid

2-(2-hydroxypropan-2-yl)-1,3-thiazole-5-sulfinic acid (PubChem CID 137443208) has the molecular formula C6H9NO3S2 and a molecular weight of 207.28 g/mol. Its IUPAC name is 2-(2-hydroxypropan-2-yl)-1,3-thiazole-5-sulfinic acid.

Molecular Properties

Compound Name2-(2-hydroxypropan-2-yl)-1,3-thiazole-5-sulfinic acid
PubChem CID137443208
Molecular FormulaC6H9NO3S2
Molecular Weight207.28 g/mol
Exact Mass207.00
IUPAC Name2-(2-hydroxypropan-2-yl)-1,3-thiazole-5-sulfinic acid
SMILESCC(C)(O)c1ncc(S(=O)O)s1
InChIInChI=1S/C6H9NO3S2/c1-6(2,8)5-7-3-4(11-5)12(9)10/h3,8H,1-2H3,(H,9,10)
InChIKeyVDOYLWJEFJDOJO-UHFFFAOYSA-N
XLogP0.95
TPSA70.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.28
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(5-Bromo-1,3-thiazol-2-yl)propan-2-ol
CID 22714306
2-Tert-butyl-1,3-thiazole-5-sulfonic acid
CID 89435922
2-Ethyl-1,3-thiazole-5-sulfonic acid
CID 89436085
2-(2-Hydroxypropan-2-yl)-1,3-thiazole-5-sulfonamide
CID 132019998
2-(1-Ethoxyethyl)-1,3-thiazole-5-sulfonic acid
CID 132149271
2-(2-Hydroxypropan-2-yl)thiazole-5-sulfonimidamide
CID 137443194
Lithium(1+) 2-(2-hydroxypropan-2-yl)-1,3-thiazole-5-sulfinate
CID 137443207
Methyl 2-(2-hydroxypropan-2-yl)thiazole-5-sulfinate
CID 137443211
2-[5-(S-amino-N-methylsulfonimidoyl)-1,3-thiazol-2-yl]propan-2-ol
CID 137443215
2-(2-Hydroxypropan-2-yl)thiazole-5-sulfinamide
CID 137443219
Methyl 2-(2-methoxypropan-2-yl)-1,3-thiazole-5-sulfinate
CID 137443258
2-(2-Methoxypropan-2-yl)-1,3-thiazole-5-sulfinamide
CID 137443490

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxypropan-2-yl)-1,3-thiazole-5-sulfinic acid?
The IUPAC name of 2-(2-hydroxypropan-2-yl)-1,3-thiazole-5-sulfinic acid (CID 137443208) is 2-(2-hydroxypropan-2-yl)-1,3-thiazole-5-sulfinic acid.
What is the SMILES notation for 2-(2-hydroxypropan-2-yl)-1,3-thiazole-5-sulfinic acid?
The canonical SMILES for 2-(2-hydroxypropan-2-yl)-1,3-thiazole-5-sulfinic acid is CC(C)(O)c1ncc(S(=O)O)s1.
What is the InChIKey of 2-(2-hydroxypropan-2-yl)-1,3-thiazole-5-sulfinic acid?
The InChIKey is VDOYLWJEFJDOJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO3S2/c1-6(2,8)5-7-3-4(11-5)12(9)10/h3,8H,1-2H3,(H,9,10).
What are the key properties of 2-(2-hydroxypropan-2-yl)-1,3-thiazole-5-sulfinic acid?
2-(2-hydroxypropan-2-yl)-1,3-thiazole-5-sulfinic acid has a molecular weight of 207.28 g/mol, XLogP of 0.95, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxypropan-2-yl)-1,3-thiazole-5-sulfinic acid is sourced from PubChem (CID 137443208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).