6,6-dimethyl-5,7-dihydro-1,3-benzothiazol-4-one

C9H11NOS — CID 23179489

IUPAC6,6-dimethyl-5,7-dihydro-1,3-benzothiazol-4-one
SMILESCC1(C)CC(=O)c2ncsc2C1
InChIInChI=1S/C9H11NOS/c1-9(2)3-6(11)8-7(4-9)12-5-10-8/h5H,3-4H2,1-2H3
InChIKeyIILAIHZIHKLXHT-UHFFFAOYSA-N
MW181.26 g/mol
LogP2.30
Rot. Bonds

About 6,6-dimethyl-5,7-dihydro-1,3-benzothiazol-4-one

6,6-dimethyl-5,7-dihydro-1,3-benzothiazol-4-one (PubChem CID 23179489) has the molecular formula C9H11NOS and a molecular weight of 181.26 g/mol. Its IUPAC name is 6,6-dimethyl-5,7-dihydro-1,3-benzothiazol-4-one.

Molecular Properties

Compound Name6,6-dimethyl-5,7-dihydro-1,3-benzothiazol-4-one
PubChem CID23179489
Molecular FormulaC9H11NOS
Molecular Weight181.26 g/mol
Exact Mass181.06
IUPAC Name6,6-dimethyl-5,7-dihydro-1,3-benzothiazol-4-one
SMILESCC1(C)CC(=O)c2ncsc2C1
InChIInChI=1S/C9H11NOS/c1-9(2)3-6(11)8-7(4-9)12-5-10-8/h5H,3-4H2,1-2H3
InChIKeyIILAIHZIHKLXHT-UHFFFAOYSA-N
XLogP2.30
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.26
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-5,7-dihydro-1,3-benzothiazol-4-one?
The IUPAC name of 6,6-dimethyl-5,7-dihydro-1,3-benzothiazol-4-one (CID 23179489) is 6,6-dimethyl-5,7-dihydro-1,3-benzothiazol-4-one.
What is the SMILES notation for 6,6-dimethyl-5,7-dihydro-1,3-benzothiazol-4-one?
The canonical SMILES for 6,6-dimethyl-5,7-dihydro-1,3-benzothiazol-4-one is CC1(C)CC(=O)c2ncsc2C1.
What is the InChIKey of 6,6-dimethyl-5,7-dihydro-1,3-benzothiazol-4-one?
The InChIKey is IILAIHZIHKLXHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NOS/c1-9(2)3-6(11)8-7(4-9)12-5-10-8/h5H,3-4H2,1-2H3.
What are the key properties of 6,6-dimethyl-5,7-dihydro-1,3-benzothiazol-4-one?
6,6-dimethyl-5,7-dihydro-1,3-benzothiazol-4-one has a molecular weight of 181.26 g/mol, XLogP of 2.30, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-5,7-dihydro-1,3-benzothiazol-4-one is sourced from PubChem (CID 23179489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).