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

C9H15NO2S — CID 130501793

IUPAC3-(2-hydroxy-3,3-dimethylbutyl)-1,3-thiazol-2-one
SMILESCC(C)(C)C(O)Cn1ccsc1=O
InChIInChI=1S/C9H15NO2S/c1-9(2,3)7(11)6-10-4-5-13-8(10)12/h4-5,7,11H,6H2,1-3H3
InChIKeyNBLLHBRLNUUWEP-UHFFFAOYSA-N
MW201.29 g/mol
LogP1.32
Rot. Bonds2

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

3-(2-hydroxy-3,3-dimethylbutyl)-1,3-thiazol-2-one (PubChem CID 130501793) has the molecular formula C9H15NO2S and a molecular weight of 201.29 g/mol. Its IUPAC name is 3-(2-hydroxy-3,3-dimethylbutyl)-1,3-thiazol-2-one.

Molecular Properties

Compound Name3-(2-hydroxy-3,3-dimethylbutyl)-1,3-thiazol-2-one
PubChem CID130501793
Molecular FormulaC9H15NO2S
Molecular Weight201.29 g/mol
Exact Mass201.08
IUPAC Name3-(2-hydroxy-3,3-dimethylbutyl)-1,3-thiazol-2-one
SMILESCC(C)(C)C(O)Cn1ccsc1=O
InChIInChI=1S/C9H15NO2S/c1-9(2,3)7(11)6-10-4-5-13-8(10)12/h4-5,7,11H,6H2,1-3H3
InChIKeyNBLLHBRLNUUWEP-UHFFFAOYSA-N
XLogP1.32
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.29
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-Hydroxypropyl)-1,3-thiazol-2-one
CID 63312408
3-(3-Hydroxybutan-2-yl)-1,3-thiazol-2-one
CID 80077007
3-(3-Hydroxybutyl)-1,3-thiazol-2-one
CID 104318525
3-(2-Hydroxy-3,3-dimethylbutyl)-4-methyl-1,3-thiazol-2-one
CID 130501788

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxy-3,3-dimethylbutyl)-1,3-thiazol-2-one?
The IUPAC name of 3-(2-hydroxy-3,3-dimethylbutyl)-1,3-thiazol-2-one (CID 130501793) is 3-(2-hydroxy-3,3-dimethylbutyl)-1,3-thiazol-2-one.
What is the SMILES notation for 3-(2-hydroxy-3,3-dimethylbutyl)-1,3-thiazol-2-one?
The canonical SMILES for 3-(2-hydroxy-3,3-dimethylbutyl)-1,3-thiazol-2-one is CC(C)(C)C(O)Cn1ccsc1=O.
What is the InChIKey of 3-(2-hydroxy-3,3-dimethylbutyl)-1,3-thiazol-2-one?
The InChIKey is NBLLHBRLNUUWEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2S/c1-9(2,3)7(11)6-10-4-5-13-8(10)12/h4-5,7,11H,6H2,1-3H3.
What are the key properties of 3-(2-hydroxy-3,3-dimethylbutyl)-1,3-thiazol-2-one?
3-(2-hydroxy-3,3-dimethylbutyl)-1,3-thiazol-2-one has a molecular weight of 201.29 g/mol, XLogP of 1.32, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxy-3,3-dimethylbutyl)-1,3-thiazol-2-one is sourced from PubChem (CID 130501793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).