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

C11H15NOS — CID 62090244

IUPAC2-ethyl-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one
SMILESCCc1nc2c(s1)C(=O)CC(C)(C)C2
InChIInChI=1S/C11H15NOS/c1-4-9-12-7-5-11(2,3)6-8(13)10(7)14-9/h4-6H2,1-3H3
InChIKeyNYONPUSYENYXMJ-UHFFFAOYSA-N
MW209.31 g/mol
LogP2.86
Rot. Bonds1

About 2-ethyl-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one

2-ethyl-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one (PubChem CID 62090244) has the molecular formula C11H15NOS and a molecular weight of 209.31 g/mol. Its IUPAC name is 2-ethyl-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one.

Molecular Properties

Compound Name2-ethyl-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one
PubChem CID62090244
Molecular FormulaC11H15NOS
Molecular Weight209.31 g/mol
Exact Mass209.09
IUPAC Name2-ethyl-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one
SMILESCCc1nc2c(s1)C(=O)CC(C)(C)C2
InChIInChI=1S/C11H15NOS/c1-4-9-12-7-5-11(2,3)6-8(13)10(7)14-9/h4-6H2,1-3H3
InChIKeyNYONPUSYENYXMJ-UHFFFAOYSA-N
XLogP2.86
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.31
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one?
The IUPAC name of 2-ethyl-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one (CID 62090244) is 2-ethyl-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one.
What is the SMILES notation for 2-ethyl-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one?
The canonical SMILES for 2-ethyl-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one is CCc1nc2c(s1)C(=O)CC(C)(C)C2.
What is the InChIKey of 2-ethyl-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one?
The InChIKey is NYONPUSYENYXMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NOS/c1-4-9-12-7-5-11(2,3)6-8(13)10(7)14-9/h4-6H2,1-3H3.
What are the key properties of 2-ethyl-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one?
2-ethyl-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one has a molecular weight of 209.31 g/mol, XLogP of 2.86, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one is sourced from PubChem (CID 62090244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).