2-(1-methoxybutyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol

C12H19NO2S — CID 116728212

IUPAC2-(1-methoxybutyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol
SMILESCCCC(OC)c1nc2c(s1)C(O)CCC2
InChIInChI=1S/C12H19NO2S/c1-3-5-10(15-2)12-13-8-6-4-7-9(14)11(8)16-12/h9-10,14H,3-7H2,1-2H3
InChIKeyRYWPSRDTNKRBNL-UHFFFAOYSA-N
MW241.36 g/mol
LogP3.00
Rot. Bonds4

About 2-(1-methoxybutyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol

2-(1-methoxybutyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol (PubChem CID 116728212) has the molecular formula C12H19NO2S and a molecular weight of 241.36 g/mol. Its IUPAC name is 2-(1-methoxybutyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol.

Molecular Properties

Compound Name2-(1-methoxybutyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol
PubChem CID116728212
Molecular FormulaC12H19NO2S
Molecular Weight241.36 g/mol
Exact Mass241.11
IUPAC Name2-(1-methoxybutyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol
SMILESCCCC(OC)c1nc2c(s1)C(O)CCC2
InChIInChI=1S/C12H19NO2S/c1-3-5-10(15-2)12-13-8-6-4-7-9(14)11(8)16-12/h9-10,14H,3-7H2,1-2H3
InChIKeyRYWPSRDTNKRBNL-UHFFFAOYSA-N
XLogP3.00
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.36
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methoxybutyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol?
The IUPAC name of 2-(1-methoxybutyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol (CID 116728212) is 2-(1-methoxybutyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol.
What is the SMILES notation for 2-(1-methoxybutyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol?
The canonical SMILES for 2-(1-methoxybutyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol is CCCC(OC)c1nc2c(s1)C(O)CCC2.
What is the InChIKey of 2-(1-methoxybutyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol?
The InChIKey is RYWPSRDTNKRBNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2S/c1-3-5-10(15-2)12-13-8-6-4-7-9(14)11(8)16-12/h9-10,14H,3-7H2,1-2H3.
What are the key properties of 2-(1-methoxybutyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol?
2-(1-methoxybutyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol has a molecular weight of 241.36 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methoxybutyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol is sourced from PubChem (CID 116728212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).