6-ethyl-2-methyl-2,3,3a,4,7,7a-hexahydro-1,3-benzothiazole

C10H17NS — CID 89272406

IUPAC6-ethyl-2-methyl-2,3,3a,4,7,7a-hexahydro-1,3-benzothiazole
SMILESCCC1=CCC2NC(C)SC2C1
InChIInChI=1S/C10H17NS/c1-3-8-4-5-9-10(6-8)12-7(2)11-9/h4,7,9-11H,3,5-6H2,1-2H3
InChIKeyUPIGBWGBIZUBPB-UHFFFAOYSA-N
MW183.32 g/mol
LogP2.54
Rot. Bonds1

About 6-ethyl-2-methyl-2,3,3a,4,7,7a-hexahydro-1,3-benzothiazole

6-ethyl-2-methyl-2,3,3a,4,7,7a-hexahydro-1,3-benzothiazole (PubChem CID 89272406) has the molecular formula C10H17NS and a molecular weight of 183.32 g/mol. Its IUPAC name is 6-ethyl-2-methyl-2,3,3a,4,7,7a-hexahydro-1,3-benzothiazole.

Molecular Properties

Compound Name6-ethyl-2-methyl-2,3,3a,4,7,7a-hexahydro-1,3-benzothiazole
PubChem CID89272406
Molecular FormulaC10H17NS
Molecular Weight183.32 g/mol
Exact Mass183.11
IUPAC Name6-ethyl-2-methyl-2,3,3a,4,7,7a-hexahydro-1,3-benzothiazole
SMILESCCC1=CCC2NC(C)SC2C1
InChIInChI=1S/C10H17NS/c1-3-8-4-5-9-10(6-8)12-7(2)11-9/h4,7,9-11H,3,5-6H2,1-2H3
InChIKeyUPIGBWGBIZUBPB-UHFFFAOYSA-N
XLogP2.54
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.32
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-ethyl-2-methyl-2,3,3a,4,7,7a-hexahydro-1,3-benzothiazole?
The IUPAC name of 6-ethyl-2-methyl-2,3,3a,4,7,7a-hexahydro-1,3-benzothiazole (CID 89272406) is 6-ethyl-2-methyl-2,3,3a,4,7,7a-hexahydro-1,3-benzothiazole.
What is the SMILES notation for 6-ethyl-2-methyl-2,3,3a,4,7,7a-hexahydro-1,3-benzothiazole?
The canonical SMILES for 6-ethyl-2-methyl-2,3,3a,4,7,7a-hexahydro-1,3-benzothiazole is CCC1=CCC2NC(C)SC2C1.
What is the InChIKey of 6-ethyl-2-methyl-2,3,3a,4,7,7a-hexahydro-1,3-benzothiazole?
The InChIKey is UPIGBWGBIZUBPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NS/c1-3-8-4-5-9-10(6-8)12-7(2)11-9/h4,7,9-11H,3,5-6H2,1-2H3.
What are the key properties of 6-ethyl-2-methyl-2,3,3a,4,7,7a-hexahydro-1,3-benzothiazole?
6-ethyl-2-methyl-2,3,3a,4,7,7a-hexahydro-1,3-benzothiazole has a molecular weight of 183.32 g/mol, XLogP of 2.54, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-2-methyl-2,3,3a,4,7,7a-hexahydro-1,3-benzothiazole is sourced from PubChem (CID 89272406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).