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

C8H13NO2S — CID 90147832

IUPAC2-ethyl-2-(1,3-thiazol-2-yl)propane-1,3-diol
SMILESCCC(CO)(CO)c1nccs1
InChIInChI=1S/C8H13NO2S/c1-2-8(5-10,6-11)7-9-3-4-12-7/h3-4,10-11H,2,5-6H2,1H3
InChIKeyHBVYGTPXMLSROP-UHFFFAOYSA-N
MW187.26 g/mol
LogP0.78
Rot. Bonds4

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

2-ethyl-2-(1,3-thiazol-2-yl)propane-1,3-diol (PubChem CID 90147832) has the molecular formula C8H13NO2S and a molecular weight of 187.26 g/mol. Its IUPAC name is 2-ethyl-2-(1,3-thiazol-2-yl)propane-1,3-diol.

Molecular Properties

Compound Name2-ethyl-2-(1,3-thiazol-2-yl)propane-1,3-diol
PubChem CID90147832
Molecular FormulaC8H13NO2S
Molecular Weight187.26 g/mol
Exact Mass187.07
IUPAC Name2-ethyl-2-(1,3-thiazol-2-yl)propane-1,3-diol
SMILESCCC(CO)(CO)c1nccs1
InChIInChI=1S/C8H13NO2S/c1-2-8(5-10,6-11)7-9-3-4-12-7/h3-4,10-11H,2,5-6H2,1H3
InChIKeyHBVYGTPXMLSROP-UHFFFAOYSA-N
XLogP0.78
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.26
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-(1,3-thiazol-2-yl)propane-1,3-diol?
The IUPAC name of 2-ethyl-2-(1,3-thiazol-2-yl)propane-1,3-diol (CID 90147832) is 2-ethyl-2-(1,3-thiazol-2-yl)propane-1,3-diol.
What is the SMILES notation for 2-ethyl-2-(1,3-thiazol-2-yl)propane-1,3-diol?
The canonical SMILES for 2-ethyl-2-(1,3-thiazol-2-yl)propane-1,3-diol is CCC(CO)(CO)c1nccs1.
What is the InChIKey of 2-ethyl-2-(1,3-thiazol-2-yl)propane-1,3-diol?
The InChIKey is HBVYGTPXMLSROP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO2S/c1-2-8(5-10,6-11)7-9-3-4-12-7/h3-4,10-11H,2,5-6H2,1H3.
What are the key properties of 2-ethyl-2-(1,3-thiazol-2-yl)propane-1,3-diol?
2-ethyl-2-(1,3-thiazol-2-yl)propane-1,3-diol has a molecular weight of 187.26 g/mol, XLogP of 0.78, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-(1,3-thiazol-2-yl)propane-1,3-diol is sourced from PubChem (CID 90147832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).