6-but-2-enoxy-3-methyl-1,2-benzothiazole

C12H13NOS — CID 140979280

IUPAC6-but-2-enoxy-3-methyl-1,2-benzothiazole
SMILESCC=CCOc1ccc2c(C)nsc2c1
InChIInChI=1S/C12H13NOS/c1-3-4-7-14-10-5-6-11-9(2)13-15-12(11)8-10/h3-6,8H,7H2,1-2H3
InChIKeyPNIOBGXXFHABMS-UHFFFAOYSA-N
MW219.31 g/mol
LogP3.56
Rot. Bonds3

About 6-but-2-enoxy-3-methyl-1,2-benzothiazole

6-but-2-enoxy-3-methyl-1,2-benzothiazole (PubChem CID 140979280) has the molecular formula C12H13NOS and a molecular weight of 219.31 g/mol. Its IUPAC name is 6-but-2-enoxy-3-methyl-1,2-benzothiazole.

Molecular Properties

Compound Name6-but-2-enoxy-3-methyl-1,2-benzothiazole
PubChem CID140979280
Molecular FormulaC12H13NOS
Molecular Weight219.31 g/mol
Exact Mass219.07
IUPAC Name6-but-2-enoxy-3-methyl-1,2-benzothiazole
SMILESCC=CCOc1ccc2c(C)nsc2c1
InChIInChI=1S/C12H13NOS/c1-3-4-7-14-10-5-6-11-9(2)13-15-12(11)8-10/h3-6,8H,7H2,1-2H3
InChIKeyPNIOBGXXFHABMS-UHFFFAOYSA-N
XLogP3.56
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-but-2-enoxy-3-methyl-1,2-benzothiazole?
The IUPAC name of 6-but-2-enoxy-3-methyl-1,2-benzothiazole (CID 140979280) is 6-but-2-enoxy-3-methyl-1,2-benzothiazole.
What is the SMILES notation for 6-but-2-enoxy-3-methyl-1,2-benzothiazole?
The canonical SMILES for 6-but-2-enoxy-3-methyl-1,2-benzothiazole is CC=CCOc1ccc2c(C)nsc2c1.
What is the InChIKey of 6-but-2-enoxy-3-methyl-1,2-benzothiazole?
The InChIKey is PNIOBGXXFHABMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NOS/c1-3-4-7-14-10-5-6-11-9(2)13-15-12(11)8-10/h3-6,8H,7H2,1-2H3.
What are the key properties of 6-but-2-enoxy-3-methyl-1,2-benzothiazole?
6-but-2-enoxy-3-methyl-1,2-benzothiazole has a molecular weight of 219.31 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-but-2-enoxy-3-methyl-1,2-benzothiazole is sourced from PubChem (CID 140979280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).