2-(2-bromo-1,3-benzothiazol-4-yl)ethanol

C9H8BrNOS — CID 18984453

IUPAC2-(2-bromo-1,3-benzothiazol-4-yl)ethanol
SMILESOCCc1cccc2sc(Br)nc12
InChIInChI=1S/C9H8BrNOS/c10-9-11-8-6(4-5-12)2-1-3-7(8)13-9/h1-3,12H,4-5H2
InChIKeyOPLQAVYVEHUOSE-UHFFFAOYSA-N
MW258.14 g/mol
LogP2.59
Rot. Bonds2

About 2-(2-bromo-1,3-benzothiazol-4-yl)ethanol

2-(2-bromo-1,3-benzothiazol-4-yl)ethanol (PubChem CID 18984453) has the molecular formula C9H8BrNOS and a molecular weight of 258.14 g/mol. Its IUPAC name is 2-(2-bromo-1,3-benzothiazol-4-yl)ethanol.

Molecular Properties

Compound Name2-(2-bromo-1,3-benzothiazol-4-yl)ethanol
PubChem CID18984453
Molecular FormulaC9H8BrNOS
Molecular Weight258.14 g/mol
Exact Mass256.95
IUPAC Name2-(2-bromo-1,3-benzothiazol-4-yl)ethanol
SMILESOCCc1cccc2sc(Br)nc12
InChIInChI=1S/C9H8BrNOS/c10-9-11-8-6(4-5-12)2-1-3-7(8)13-9/h1-3,12H,4-5H2
InChIKeyOPLQAVYVEHUOSE-UHFFFAOYSA-N
XLogP2.59
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.14
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-1,3-benzothiazol-4-yl)ethanol?
The IUPAC name of 2-(2-bromo-1,3-benzothiazol-4-yl)ethanol (CID 18984453) is 2-(2-bromo-1,3-benzothiazol-4-yl)ethanol.
What is the SMILES notation for 2-(2-bromo-1,3-benzothiazol-4-yl)ethanol?
The canonical SMILES for 2-(2-bromo-1,3-benzothiazol-4-yl)ethanol is OCCc1cccc2sc(Br)nc12.
What is the InChIKey of 2-(2-bromo-1,3-benzothiazol-4-yl)ethanol?
The InChIKey is OPLQAVYVEHUOSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrNOS/c10-9-11-8-6(4-5-12)2-1-3-7(8)13-9/h1-3,12H,4-5H2.
What are the key properties of 2-(2-bromo-1,3-benzothiazol-4-yl)ethanol?
2-(2-bromo-1,3-benzothiazol-4-yl)ethanol has a molecular weight of 258.14 g/mol, XLogP of 2.59, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-1,3-benzothiazol-4-yl)ethanol is sourced from PubChem (CID 18984453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).