3-(3-hydroxy-3-methylbutyl)-1,3-thiazol-2-one

C8H13NO2S — CID 79359881

IUPAC3-(3-hydroxy-3-methylbutyl)-1,3-thiazol-2-one
SMILESCC(C)(O)CCn1ccsc1=O
InChIInChI=1S/C8H13NO2S/c1-8(2,11)3-4-9-5-6-12-7(9)10/h5-6,11H,3-4H2,1-2H3
InChIKeyDEQCTGSRRULVDL-UHFFFAOYSA-N
MW187.26 g/mol
LogP1.07
Rot. Bonds3

About 3-(3-hydroxy-3-methylbutyl)-1,3-thiazol-2-one

3-(3-hydroxy-3-methylbutyl)-1,3-thiazol-2-one (PubChem CID 79359881) has the molecular formula C8H13NO2S and a molecular weight of 187.26 g/mol. Its IUPAC name is 3-(3-hydroxy-3-methylbutyl)-1,3-thiazol-2-one.

Molecular Properties

Compound Name3-(3-hydroxy-3-methylbutyl)-1,3-thiazol-2-one
PubChem CID79359881
Molecular FormulaC8H13NO2S
Molecular Weight187.26 g/mol
Exact Mass187.07
IUPAC Name3-(3-hydroxy-3-methylbutyl)-1,3-thiazol-2-one
SMILESCC(C)(O)CCn1ccsc1=O
InChIInChI=1S/C8H13NO2S/c1-8(2,11)3-4-9-5-6-12-7(9)10/h5-6,11H,3-4H2,1-2H3
InChIKeyDEQCTGSRRULVDL-UHFFFAOYSA-N
XLogP1.07
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.26
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxy-3-methylbutyl)-1,3-thiazol-2-one?
The IUPAC name of 3-(3-hydroxy-3-methylbutyl)-1,3-thiazol-2-one (CID 79359881) is 3-(3-hydroxy-3-methylbutyl)-1,3-thiazol-2-one.
What is the SMILES notation for 3-(3-hydroxy-3-methylbutyl)-1,3-thiazol-2-one?
The canonical SMILES for 3-(3-hydroxy-3-methylbutyl)-1,3-thiazol-2-one is CC(C)(O)CCn1ccsc1=O.
What is the InChIKey of 3-(3-hydroxy-3-methylbutyl)-1,3-thiazol-2-one?
The InChIKey is DEQCTGSRRULVDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO2S/c1-8(2,11)3-4-9-5-6-12-7(9)10/h5-6,11H,3-4H2,1-2H3.
What are the key properties of 3-(3-hydroxy-3-methylbutyl)-1,3-thiazol-2-one?
3-(3-hydroxy-3-methylbutyl)-1,3-thiazol-2-one has a molecular weight of 187.26 g/mol, XLogP of 1.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxy-3-methylbutyl)-1,3-thiazol-2-one is sourced from PubChem (CID 79359881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).