2-(2,2-dimethylpropyl)-7-methyl-1,2-benzothiazol-3-one

C13H17NOS — CID 20810313

IUPAC2-(2,2-dimethylpropyl)-7-methyl-1,2-benzothiazol-3-one
SMILESCc1cccc2c(=O)n(CC(C)(C)C)sc12
InChIInChI=1S/C13H17NOS/c1-9-6-5-7-10-11(9)16-14(12(10)15)8-13(2,3)4/h5-7H,8H2,1-4H3
InChIKeyMHHYXJXGCJUDQG-UHFFFAOYSA-N
MW235.35 g/mol
LogP3.42
Rot. Bonds1

About 2-(2,2-dimethylpropyl)-7-methyl-1,2-benzothiazol-3-one

2-(2,2-dimethylpropyl)-7-methyl-1,2-benzothiazol-3-one (PubChem CID 20810313) has the molecular formula C13H17NOS and a molecular weight of 235.35 g/mol. Its IUPAC name is 2-(2,2-dimethylpropyl)-7-methyl-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-(2,2-dimethylpropyl)-7-methyl-1,2-benzothiazol-3-one
PubChem CID20810313
Molecular FormulaC13H17NOS
Molecular Weight235.35 g/mol
Exact Mass235.10
IUPAC Name2-(2,2-dimethylpropyl)-7-methyl-1,2-benzothiazol-3-one
SMILESCc1cccc2c(=O)n(CC(C)(C)C)sc12
InChIInChI=1S/C13H17NOS/c1-9-6-5-7-10-11(9)16-14(12(10)15)8-13(2,3)4/h5-7H,8H2,1-4H3
InChIKeyMHHYXJXGCJUDQG-UHFFFAOYSA-N
XLogP3.42
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.35
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylpropyl)-7-methyl-1,2-benzothiazol-3-one?
The IUPAC name of 2-(2,2-dimethylpropyl)-7-methyl-1,2-benzothiazol-3-one (CID 20810313) is 2-(2,2-dimethylpropyl)-7-methyl-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-(2,2-dimethylpropyl)-7-methyl-1,2-benzothiazol-3-one?
The canonical SMILES for 2-(2,2-dimethylpropyl)-7-methyl-1,2-benzothiazol-3-one is Cc1cccc2c(=O)n(CC(C)(C)C)sc12.
What is the InChIKey of 2-(2,2-dimethylpropyl)-7-methyl-1,2-benzothiazol-3-one?
The InChIKey is MHHYXJXGCJUDQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NOS/c1-9-6-5-7-10-11(9)16-14(12(10)15)8-13(2,3)4/h5-7H,8H2,1-4H3.
What are the key properties of 2-(2,2-dimethylpropyl)-7-methyl-1,2-benzothiazol-3-one?
2-(2,2-dimethylpropyl)-7-methyl-1,2-benzothiazol-3-one has a molecular weight of 235.35 g/mol, XLogP of 3.42, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylpropyl)-7-methyl-1,2-benzothiazol-3-one is sourced from PubChem (CID 20810313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).