3-(4-hydroxybutyl)-4,5-dimethyl-1,3-thiazol-2-one

C9H15NO2S — CID 63310425

IUPAC3-(4-hydroxybutyl)-4,5-dimethyl-1,3-thiazol-2-one
SMILESCc1sc(=O)n(CCCCO)c1C
InChIInChI=1S/C9H15NO2S/c1-7-8(2)13-9(12)10(7)5-3-4-6-11/h11H,3-6H2,1-2H3
InChIKeyITMHGFNQKWZQQP-UHFFFAOYSA-N
MW201.29 g/mol
LogP1.30
Rot. Bonds4

About 3-(4-hydroxybutyl)-4,5-dimethyl-1,3-thiazol-2-one

3-(4-hydroxybutyl)-4,5-dimethyl-1,3-thiazol-2-one (PubChem CID 63310425) has the molecular formula C9H15NO2S and a molecular weight of 201.29 g/mol. Its IUPAC name is 3-(4-hydroxybutyl)-4,5-dimethyl-1,3-thiazol-2-one.

Molecular Properties

Compound Name3-(4-hydroxybutyl)-4,5-dimethyl-1,3-thiazol-2-one
PubChem CID63310425
Molecular FormulaC9H15NO2S
Molecular Weight201.29 g/mol
Exact Mass201.08
IUPAC Name3-(4-hydroxybutyl)-4,5-dimethyl-1,3-thiazol-2-one
SMILESCc1sc(=O)n(CCCCO)c1C
InChIInChI=1S/C9H15NO2S/c1-7-8(2)13-9(12)10(7)5-3-4-6-11/h11H,3-6H2,1-2H3
InChIKeyITMHGFNQKWZQQP-UHFFFAOYSA-N
XLogP1.30
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.29
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxybutyl)-4,5-dimethyl-1,3-thiazol-2-one?
The IUPAC name of 3-(4-hydroxybutyl)-4,5-dimethyl-1,3-thiazol-2-one (CID 63310425) is 3-(4-hydroxybutyl)-4,5-dimethyl-1,3-thiazol-2-one.
What is the SMILES notation for 3-(4-hydroxybutyl)-4,5-dimethyl-1,3-thiazol-2-one?
The canonical SMILES for 3-(4-hydroxybutyl)-4,5-dimethyl-1,3-thiazol-2-one is Cc1sc(=O)n(CCCCO)c1C.
What is the InChIKey of 3-(4-hydroxybutyl)-4,5-dimethyl-1,3-thiazol-2-one?
The InChIKey is ITMHGFNQKWZQQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2S/c1-7-8(2)13-9(12)10(7)5-3-4-6-11/h11H,3-6H2,1-2H3.
What are the key properties of 3-(4-hydroxybutyl)-4,5-dimethyl-1,3-thiazol-2-one?
3-(4-hydroxybutyl)-4,5-dimethyl-1,3-thiazol-2-one has a molecular weight of 201.29 g/mol, XLogP of 1.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxybutyl)-4,5-dimethyl-1,3-thiazol-2-one is sourced from PubChem (CID 63310425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).