2-(1,3-benzothiazol-2-ylsulfanyl)ethanol

C9H9NOS2 — CID 20790

IUPAC2-(1,3-benzothiazol-2-ylsulfanyl)ethanol
SMILESOCCSc1nc2ccccc2s1
InChIInChI=1S/C9H9NOS2/c11-5-6-12-9-10-7-3-1-2-4-8(7)13-9/h1-4,11H,5-6H2
InChIKeyPYNOHHMFQYUSDD-UHFFFAOYSA-N
MW211.31 g/mol
LogP2.38
Rot. Bonds3

About 2-(1,3-benzothiazol-2-ylsulfanyl)ethanol

2-(1,3-benzothiazol-2-ylsulfanyl)ethanol (PubChem CID 20790) has the molecular formula C9H9NOS2 and a molecular weight of 211.31 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)ethanol.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylsulfanyl)ethanol
PubChem CID20790
Molecular FormulaC9H9NOS2
Molecular Weight211.31 g/mol
Exact Mass211.01
IUPAC Name2-(1,3-benzothiazol-2-ylsulfanyl)ethanol
SMILESOCCSc1nc2ccccc2s1
InChIInChI=1S/C9H9NOS2/c11-5-6-12-9-10-7-3-1-2-4-8(7)13-9/h1-4,11H,5-6H2
InChIKeyPYNOHHMFQYUSDD-UHFFFAOYSA-N
XLogP2.38
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.31
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)ethanol?
The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)ethanol (CID 20790) is 2-(1,3-benzothiazol-2-ylsulfanyl)ethanol.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanyl)ethanol?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)ethanol is OCCSc1nc2ccccc2s1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanyl)ethanol?
The InChIKey is PYNOHHMFQYUSDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NOS2/c11-5-6-12-9-10-7-3-1-2-4-8(7)13-9/h1-4,11H,5-6H2.
What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanyl)ethanol?
2-(1,3-benzothiazol-2-ylsulfanyl)ethanol has a molecular weight of 211.31 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylsulfanyl)ethanol is sourced from PubChem (CID 20790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).