2-ethyl-2-methyl-3a,7a-dihydro-3H-1,3-benzothiazole

C10H15NS — CID 142272485

IUPAC2-ethyl-2-methyl-3a,7a-dihydro-3H-1,3-benzothiazole
SMILESCCC1(C)NC2C=CC=CC2S1
InChIInChI=1S/C10H15NS/c1-3-10(2)11-8-6-4-5-7-9(8)12-10/h4-9,11H,3H2,1-2H3
InChIKeyQESAHLBBENTVJP-UHFFFAOYSA-N
MW181.30 g/mol
LogP2.31
Rot. Bonds1

About 2-ethyl-2-methyl-3a,7a-dihydro-3H-1,3-benzothiazole

2-ethyl-2-methyl-3a,7a-dihydro-3H-1,3-benzothiazole (PubChem CID 142272485) has the molecular formula C10H15NS and a molecular weight of 181.30 g/mol. Its IUPAC name is 2-ethyl-2-methyl-3a,7a-dihydro-3H-1,3-benzothiazole.

Molecular Properties

Compound Name2-ethyl-2-methyl-3a,7a-dihydro-3H-1,3-benzothiazole
PubChem CID142272485
Molecular FormulaC10H15NS
Molecular Weight181.30 g/mol
Exact Mass181.09
IUPAC Name2-ethyl-2-methyl-3a,7a-dihydro-3H-1,3-benzothiazole
SMILESCCC1(C)NC2C=CC=CC2S1
InChIInChI=1S/C10H15NS/c1-3-10(2)11-8-6-4-5-7-9(8)12-10/h4-9,11H,3H2,1-2H3
InChIKeyQESAHLBBENTVJP-UHFFFAOYSA-N
XLogP2.31
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.30
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-methyl-3a,7a-dihydro-3H-1,3-benzothiazole?
The IUPAC name of 2-ethyl-2-methyl-3a,7a-dihydro-3H-1,3-benzothiazole (CID 142272485) is 2-ethyl-2-methyl-3a,7a-dihydro-3H-1,3-benzothiazole.
What is the SMILES notation for 2-ethyl-2-methyl-3a,7a-dihydro-3H-1,3-benzothiazole?
The canonical SMILES for 2-ethyl-2-methyl-3a,7a-dihydro-3H-1,3-benzothiazole is CCC1(C)NC2C=CC=CC2S1.
What is the InChIKey of 2-ethyl-2-methyl-3a,7a-dihydro-3H-1,3-benzothiazole?
The InChIKey is QESAHLBBENTVJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NS/c1-3-10(2)11-8-6-4-5-7-9(8)12-10/h4-9,11H,3H2,1-2H3.
What are the key properties of 2-ethyl-2-methyl-3a,7a-dihydro-3H-1,3-benzothiazole?
2-ethyl-2-methyl-3a,7a-dihydro-3H-1,3-benzothiazole has a molecular weight of 181.30 g/mol, XLogP of 2.31, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-methyl-3a,7a-dihydro-3H-1,3-benzothiazole is sourced from PubChem (CID 142272485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).