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

C9H11NS — CID 67561612

IUPAC2-ethyl-3a,7a-dihydro-1,3-benzothiazole
SMILESCCC1=NC2C=CC=CC2S1
InChIInChI=1S/C9H11NS/c1-2-9-10-7-5-3-4-6-8(7)11-9/h3-8H,2H2,1H3
InChIKeyYHXXAOBPDDHQDV-UHFFFAOYSA-N
MW165.26 g/mol
LogP2.40
Rot. Bonds1

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

2-ethyl-3a,7a-dihydro-1,3-benzothiazole (PubChem CID 67561612) has the molecular formula C9H11NS and a molecular weight of 165.26 g/mol. Its IUPAC name is 2-ethyl-3a,7a-dihydro-1,3-benzothiazole.

Molecular Properties

Compound Name2-ethyl-3a,7a-dihydro-1,3-benzothiazole
PubChem CID67561612
Molecular FormulaC9H11NS
Molecular Weight165.26 g/mol
Exact Mass165.06
IUPAC Name2-ethyl-3a,7a-dihydro-1,3-benzothiazole
SMILESCCC1=NC2C=CC=CC2S1
InChIInChI=1S/C9H11NS/c1-2-9-10-7-5-3-4-6-8(7)11-9/h3-8H,2H2,1H3
InChIKeyYHXXAOBPDDHQDV-UHFFFAOYSA-N
XLogP2.40
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.26
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3a,7a-dihydro-1,3-benzothiazole?
The IUPAC name of 2-ethyl-3a,7a-dihydro-1,3-benzothiazole (CID 67561612) is 2-ethyl-3a,7a-dihydro-1,3-benzothiazole.
What is the SMILES notation for 2-ethyl-3a,7a-dihydro-1,3-benzothiazole?
The canonical SMILES for 2-ethyl-3a,7a-dihydro-1,3-benzothiazole is CCC1=NC2C=CC=CC2S1.
What is the InChIKey of 2-ethyl-3a,7a-dihydro-1,3-benzothiazole?
The InChIKey is YHXXAOBPDDHQDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NS/c1-2-9-10-7-5-3-4-6-8(7)11-9/h3-8H,2H2,1H3.
What are the key properties of 2-ethyl-3a,7a-dihydro-1,3-benzothiazole?
2-ethyl-3a,7a-dihydro-1,3-benzothiazole has a molecular weight of 165.26 g/mol, XLogP of 2.40, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3a,7a-dihydro-1,3-benzothiazole is sourced from PubChem (CID 67561612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).