5-hydroxy-6-methyl-2-propan-2-yl-1,2-benzothiazol-3-one

C11H13NO2S — CID 118546814

IUPAC5-hydroxy-6-methyl-2-propan-2-yl-1,2-benzothiazol-3-one
SMILESCc1cc2sn(C(C)C)c(=O)c2cc1O
InChIInChI=1S/C11H13NO2S/c1-6(2)12-11(14)8-5-9(13)7(3)4-10(8)15-12/h4-6,13H,1-3H3
InChIKeyBJBWVDWXWMUBBK-UHFFFAOYSA-N
MW223.30 g/mol
LogP2.66
Rot. Bonds1

About 5-hydroxy-6-methyl-2-propan-2-yl-1,2-benzothiazol-3-one

5-hydroxy-6-methyl-2-propan-2-yl-1,2-benzothiazol-3-one (PubChem CID 118546814) has the molecular formula C11H13NO2S and a molecular weight of 223.30 g/mol. Its IUPAC name is 5-hydroxy-6-methyl-2-propan-2-yl-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name5-hydroxy-6-methyl-2-propan-2-yl-1,2-benzothiazol-3-one
PubChem CID118546814
Molecular FormulaC11H13NO2S
Molecular Weight223.30 g/mol
Exact Mass223.07
IUPAC Name5-hydroxy-6-methyl-2-propan-2-yl-1,2-benzothiazol-3-one
SMILESCc1cc2sn(C(C)C)c(=O)c2cc1O
InChIInChI=1S/C11H13NO2S/c1-6(2)12-11(14)8-5-9(13)7(3)4-10(8)15-12/h4-6,13H,1-3H3
InChIKeyBJBWVDWXWMUBBK-UHFFFAOYSA-N
XLogP2.66
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.30
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-6-methyl-2-propan-2-yl-1,2-benzothiazol-3-one?
The IUPAC name of 5-hydroxy-6-methyl-2-propan-2-yl-1,2-benzothiazol-3-one (CID 118546814) is 5-hydroxy-6-methyl-2-propan-2-yl-1,2-benzothiazol-3-one.
What is the SMILES notation for 5-hydroxy-6-methyl-2-propan-2-yl-1,2-benzothiazol-3-one?
The canonical SMILES for 5-hydroxy-6-methyl-2-propan-2-yl-1,2-benzothiazol-3-one is Cc1cc2sn(C(C)C)c(=O)c2cc1O.
What is the InChIKey of 5-hydroxy-6-methyl-2-propan-2-yl-1,2-benzothiazol-3-one?
The InChIKey is BJBWVDWXWMUBBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2S/c1-6(2)12-11(14)8-5-9(13)7(3)4-10(8)15-12/h4-6,13H,1-3H3.
What are the key properties of 5-hydroxy-6-methyl-2-propan-2-yl-1,2-benzothiazol-3-one?
5-hydroxy-6-methyl-2-propan-2-yl-1,2-benzothiazol-3-one has a molecular weight of 223.30 g/mol, XLogP of 2.66, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-6-methyl-2-propan-2-yl-1,2-benzothiazol-3-one is sourced from PubChem (CID 118546814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).