1-[(2-methyl-1,3-benzothiazol-6-yl)oxy]butan-2-ol

C12H15NO2S — CID 90124996

IUPAC1-[(2-methyl-1,3-benzothiazol-6-yl)oxy]butan-2-ol
SMILESCCC(O)COc1ccc2nc(C)sc2c1
InChIInChI=1S/C12H15NO2S/c1-3-9(14)7-15-10-4-5-11-12(6-10)16-8(2)13-11/h4-6,9,14H,3,7H2,1-2H3
InChIKeyMZSBJOVLUGEQTE-UHFFFAOYSA-N
MW237.32 g/mol
LogP2.75
Rot. Bonds4

About 1-[(2-methyl-1,3-benzothiazol-6-yl)oxy]butan-2-ol

1-[(2-methyl-1,3-benzothiazol-6-yl)oxy]butan-2-ol (PubChem CID 90124996) has the molecular formula C12H15NO2S and a molecular weight of 237.32 g/mol. Its IUPAC name is 1-[(2-methyl-1,3-benzothiazol-6-yl)oxy]butan-2-ol.

Molecular Properties

Compound Name1-[(2-methyl-1,3-benzothiazol-6-yl)oxy]butan-2-ol
PubChem CID90124996
Molecular FormulaC12H15NO2S
Molecular Weight237.32 g/mol
Exact Mass237.08
IUPAC Name1-[(2-methyl-1,3-benzothiazol-6-yl)oxy]butan-2-ol
SMILESCCC(O)COc1ccc2nc(C)sc2c1
InChIInChI=1S/C12H15NO2S/c1-3-9(14)7-15-10-4-5-11-12(6-10)16-8(2)13-11/h4-6,9,14H,3,7H2,1-2H3
InChIKeyMZSBJOVLUGEQTE-UHFFFAOYSA-N
XLogP2.75
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(2-methyl-1,3-benzothiazol-6-yl)oxy]butan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methyl-1,3-benzothiazol-6-yl)oxy]butan-2-ol?
The IUPAC name of 1-[(2-methyl-1,3-benzothiazol-6-yl)oxy]butan-2-ol (CID 90124996) is 1-[(2-methyl-1,3-benzothiazol-6-yl)oxy]butan-2-ol.
What is the SMILES notation for 1-[(2-methyl-1,3-benzothiazol-6-yl)oxy]butan-2-ol?
The canonical SMILES for 1-[(2-methyl-1,3-benzothiazol-6-yl)oxy]butan-2-ol is CCC(O)COc1ccc2nc(C)sc2c1.
What is the InChIKey of 1-[(2-methyl-1,3-benzothiazol-6-yl)oxy]butan-2-ol?
The InChIKey is MZSBJOVLUGEQTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2S/c1-3-9(14)7-15-10-4-5-11-12(6-10)16-8(2)13-11/h4-6,9,14H,3,7H2,1-2H3.
What are the key properties of 1-[(2-methyl-1,3-benzothiazol-6-yl)oxy]butan-2-ol?
1-[(2-methyl-1,3-benzothiazol-6-yl)oxy]butan-2-ol has a molecular weight of 237.32 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methyl-1,3-benzothiazol-6-yl)oxy]butan-2-ol is sourced from PubChem (CID 90124996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).