3-[(2-ethyl-1,3-benzothiazol-6-yl)oxy]propan-1-ol

C12H15NO2S — CID 82189843

IUPAC3-[(2-ethyl-1,3-benzothiazol-6-yl)oxy]propan-1-ol
SMILESCCc1nc2ccc(OCCCO)cc2s1
InChIInChI=1S/C12H15NO2S/c1-2-12-13-10-5-4-9(8-11(10)16-12)15-7-3-6-14/h4-5,8,14H,2-3,6-7H2,1H3
InChIKeyJXTQWTLRNDJIJL-UHFFFAOYSA-N
MW237.32 g/mol
LogP2.62
Rot. Bonds5

About 3-[(2-ethyl-1,3-benzothiazol-6-yl)oxy]propan-1-ol

3-[(2-ethyl-1,3-benzothiazol-6-yl)oxy]propan-1-ol (PubChem CID 82189843) has the molecular formula C12H15NO2S and a molecular weight of 237.32 g/mol. Its IUPAC name is 3-[(2-ethyl-1,3-benzothiazol-6-yl)oxy]propan-1-ol.

Molecular Properties

Compound Name3-[(2-ethyl-1,3-benzothiazol-6-yl)oxy]propan-1-ol
PubChem CID82189843
Molecular FormulaC12H15NO2S
Molecular Weight237.32 g/mol
Exact Mass237.08
IUPAC Name3-[(2-ethyl-1,3-benzothiazol-6-yl)oxy]propan-1-ol
SMILESCCc1nc2ccc(OCCCO)cc2s1
InChIInChI=1S/C12H15NO2S/c1-2-12-13-10-5-4-9(8-11(10)16-12)15-7-3-6-14/h4-5,8,14H,2-3,6-7H2,1H3
InChIKeyJXTQWTLRNDJIJL-UHFFFAOYSA-N
XLogP2.62
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 52.62
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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Related Compounds

3-[(2-ethyl-1,3-benzothiazol-6-yl)oxy]propan-1-amine
CID 82189832
3-[[2-(aminomethyl)-1,3-benzothiazol-6-yl]oxy]propan-1-ol;hydrochloride
CID 146458304
3-[(2-butyl-1,3-benzothiazol-6-yl)oxy]propan-1-amine
CID 82189964
2-bromo-6-propoxy-1,3-benzothiazole
CID 97033817
3-(6-hexoxy-1,3-benzothiazol-2-yl)propan-1-amine
CID 39107285
3-(6-ethoxy-1,3-benzothiazol-2-yl)propan-1-amine
CID 39106663
2-ethyl-6-methyl-1,3-benzothiazole
CID 22899424
6-butoxy-1,3-benzothiazole-2-carbonitrile
CID 130461689
1-[(2-propyl-1,3-benzothiazol-6-yl)oxy]propan-2-ol
CID 82189904
2-[ethyl-[2-[[2-(naphthalen-1-ylmethyl)-1,3-benzothiazol-6-yl]oxy]ethyl]amino]ethanol
CID 67622160
3-(2-ethyl-1,3-benzothiazol-6-yl)propan-1-amine
CID 45095376
tert-butyl 2-[2-[3-[6-(3-hydroxypropoxy)-1,3-benzothiazol-2-yl]propanoyl]-1,3-dihydroinden-2-yl]acetate
CID 163934742

Frequently Asked Questions

What is the IUPAC name of 3-[(2-ethyl-1,3-benzothiazol-6-yl)oxy]propan-1-ol?
The IUPAC name of 3-[(2-ethyl-1,3-benzothiazol-6-yl)oxy]propan-1-ol (CID 82189843) is 3-[(2-ethyl-1,3-benzothiazol-6-yl)oxy]propan-1-ol.
What is the SMILES notation for 3-[(2-ethyl-1,3-benzothiazol-6-yl)oxy]propan-1-ol?
The canonical SMILES for 3-[(2-ethyl-1,3-benzothiazol-6-yl)oxy]propan-1-ol is CCc1nc2ccc(OCCCO)cc2s1.
What is the InChIKey of 3-[(2-ethyl-1,3-benzothiazol-6-yl)oxy]propan-1-ol?
The InChIKey is JXTQWTLRNDJIJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2S/c1-2-12-13-10-5-4-9(8-11(10)16-12)15-7-3-6-14/h4-5,8,14H,2-3,6-7H2,1H3.
What are the key properties of 3-[(2-ethyl-1,3-benzothiazol-6-yl)oxy]propan-1-ol?
3-[(2-ethyl-1,3-benzothiazol-6-yl)oxy]propan-1-ol has a molecular weight of 237.32 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-ethyl-1,3-benzothiazol-6-yl)oxy]propan-1-ol is sourced from PubChem (CID 82189843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).