2-(1,3-thiazol-2-yl)propane-1,1-diol

C6H9NO2S — CID 143872729

IUPAC2-(1,3-thiazol-2-yl)propane-1,1-diol
SMILESCC(c1nccs1)C(O)O
InChIInChI=1S/C6H9NO2S/c1-4(6(8)9)5-7-2-3-10-5/h2-4,6,8-9H,1H3
InChIKeyFYNQELIWJZHUMZ-UHFFFAOYSA-N
MW159.21 g/mol
LogP0.56
Rot. Bonds2

About 2-(1,3-thiazol-2-yl)propane-1,1-diol

2-(1,3-thiazol-2-yl)propane-1,1-diol (PubChem CID 143872729) has the molecular formula C6H9NO2S and a molecular weight of 159.21 g/mol. Its IUPAC name is 2-(1,3-thiazol-2-yl)propane-1,1-diol.

Molecular Properties

Compound Name2-(1,3-thiazol-2-yl)propane-1,1-diol
PubChem CID143872729
Molecular FormulaC6H9NO2S
Molecular Weight159.21 g/mol
Exact Mass159.04
IUPAC Name2-(1,3-thiazol-2-yl)propane-1,1-diol
SMILESCC(c1nccs1)C(O)O
InChIInChI=1S/C6H9NO2S/c1-4(6(8)9)5-7-2-3-10-5/h2-4,6,8-9H,1H3
InChIKeyFYNQELIWJZHUMZ-UHFFFAOYSA-N
XLogP0.56
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.21
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-thiazol-2-yl)propane-1,1-diol?
The IUPAC name of 2-(1,3-thiazol-2-yl)propane-1,1-diol (CID 143872729) is 2-(1,3-thiazol-2-yl)propane-1,1-diol.
What is the SMILES notation for 2-(1,3-thiazol-2-yl)propane-1,1-diol?
The canonical SMILES for 2-(1,3-thiazol-2-yl)propane-1,1-diol is CC(c1nccs1)C(O)O.
What is the InChIKey of 2-(1,3-thiazol-2-yl)propane-1,1-diol?
The InChIKey is FYNQELIWJZHUMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO2S/c1-4(6(8)9)5-7-2-3-10-5/h2-4,6,8-9H,1H3.
What are the key properties of 2-(1,3-thiazol-2-yl)propane-1,1-diol?
2-(1,3-thiazol-2-yl)propane-1,1-diol has a molecular weight of 159.21 g/mol, XLogP of 0.56, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-thiazol-2-yl)propane-1,1-diol is sourced from PubChem (CID 143872729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).