4,6-dimethyl-3H-1,3-benzothiazol-2-one

C9H9NOS — CID 3062284

IUPAC4,6-dimethyl-3H-1,3-benzothiazol-2-one
SMILESCc1cc(C)c2[nH]c(=O)sc2c1
InChIInChI=1S/C9H9NOS/c1-5-3-6(2)8-7(4-5)12-9(11)10-8/h3-4H,1-2H3,(H,10,11)
InChIKeyLYSKATDZHMEORB-UHFFFAOYSA-N
MW179.24 g/mol
LogP2.21
Rot. Bonds

About 4,6-dimethyl-3H-1,3-benzothiazol-2-one

4,6-dimethyl-3H-1,3-benzothiazol-2-one (PubChem CID 3062284) has the molecular formula C9H9NOS and a molecular weight of 179.24 g/mol. Its IUPAC name is 4,6-dimethyl-3H-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name4,6-dimethyl-3H-1,3-benzothiazol-2-one
PubChem CID3062284
Molecular FormulaC9H9NOS
Molecular Weight179.24 g/mol
Exact Mass179.04
IUPAC Name4,6-dimethyl-3H-1,3-benzothiazol-2-one
SMILESCc1cc(C)c2[nH]c(=O)sc2c1
InChIInChI=1S/C9H9NOS/c1-5-3-6(2)8-7(4-5)12-9(11)10-8/h3-4H,1-2H3,(H,10,11)
InChIKeyLYSKATDZHMEORB-UHFFFAOYSA-N
XLogP2.21
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.24
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-Methylbenzo[d]thiazol-2(3H)-one
CID 2801506
4-Methyl-2-mercaptobenzothiazole
CID 5138501
6-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)-1,3-benzothiazol-2(3H)-one
CID 138396397
4-Methylbenzo[d]thiazol-2-ol
CID 12770880
6-pentyl-3H-1,3-benzothiazol-2-one
CID 10704229
2(3H)-Benzothiazolone, 6-propyl-
CID 10726444
6-[(3-fluorophenyl)methyl]-3H-1,3-benzothiazol-2-one
CID 473058
4-propyl-3H-1,3-benzothiazole-2-thione
CID 18326990
Undecylhydroxy-dioxobenzothiazole
CID 89677328
6-(Trifluoromethyl)benzo[d]thiazol-2(3H)-one
CID 24728954
7-fluoro-4-methyl-3H-1,3-benzothiazol-2-one
CID 53413163
3-(Fluoromethyl)-6-methyl-1,3-benzothiazol-2-one
CID 53667853

Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-3H-1,3-benzothiazol-2-one?
The IUPAC name of 4,6-dimethyl-3H-1,3-benzothiazol-2-one (CID 3062284) is 4,6-dimethyl-3H-1,3-benzothiazol-2-one.
What is the SMILES notation for 4,6-dimethyl-3H-1,3-benzothiazol-2-one?
The canonical SMILES for 4,6-dimethyl-3H-1,3-benzothiazol-2-one is Cc1cc(C)c2[nH]c(=O)sc2c1.
What is the InChIKey of 4,6-dimethyl-3H-1,3-benzothiazol-2-one?
The InChIKey is LYSKATDZHMEORB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NOS/c1-5-3-6(2)8-7(4-5)12-9(11)10-8/h3-4H,1-2H3,(H,10,11).
What are the key properties of 4,6-dimethyl-3H-1,3-benzothiazol-2-one?
4,6-dimethyl-3H-1,3-benzothiazol-2-one has a molecular weight of 179.24 g/mol, XLogP of 2.21, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-3H-1,3-benzothiazol-2-one is sourced from PubChem (CID 3062284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).