2,5-dimethyl-2,3,3a,4,5,7a-hexahydro-1,3-benzothiazole

C9H15NS — CID 155028433

IUPAC2,5-dimethyl-2,3,3a,4,5,7a-hexahydro-1,3-benzothiazole
SMILESCC1C=CC2SC(C)NC2C1
InChIInChI=1S/C9H15NS/c1-6-3-4-9-8(5-6)10-7(2)11-9/h3-4,6-10H,5H2,1-2H3
InChIKeyKDYRRJSHDFVQND-UHFFFAOYSA-N
MW169.29 g/mol
LogP2.00
Rot. Bonds

About 2,5-dimethyl-2,3,3a,4,5,7a-hexahydro-1,3-benzothiazole

2,5-dimethyl-2,3,3a,4,5,7a-hexahydro-1,3-benzothiazole (PubChem CID 155028433) has the molecular formula C9H15NS and a molecular weight of 169.29 g/mol. Its IUPAC name is 2,5-dimethyl-2,3,3a,4,5,7a-hexahydro-1,3-benzothiazole.

Molecular Properties

Compound Name2,5-dimethyl-2,3,3a,4,5,7a-hexahydro-1,3-benzothiazole
PubChem CID155028433
Molecular FormulaC9H15NS
Molecular Weight169.29 g/mol
Exact Mass169.09
IUPAC Name2,5-dimethyl-2,3,3a,4,5,7a-hexahydro-1,3-benzothiazole
SMILESCC1C=CC2SC(C)NC2C1
InChIInChI=1S/C9H15NS/c1-6-3-4-9-8(5-6)10-7(2)11-9/h3-4,6-10H,5H2,1-2H3
InChIKeyKDYRRJSHDFVQND-UHFFFAOYSA-N
XLogP2.00
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.29
LogP ≤ 52.00
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 2,5-dimethyl-2,3,3a,4,5,7a-hexahydro-1,3-benzothiazole?
The IUPAC name of 2,5-dimethyl-2,3,3a,4,5,7a-hexahydro-1,3-benzothiazole (CID 155028433) is 2,5-dimethyl-2,3,3a,4,5,7a-hexahydro-1,3-benzothiazole.
What is the SMILES notation for 2,5-dimethyl-2,3,3a,4,5,7a-hexahydro-1,3-benzothiazole?
The canonical SMILES for 2,5-dimethyl-2,3,3a,4,5,7a-hexahydro-1,3-benzothiazole is CC1C=CC2SC(C)NC2C1.
What is the InChIKey of 2,5-dimethyl-2,3,3a,4,5,7a-hexahydro-1,3-benzothiazole?
The InChIKey is KDYRRJSHDFVQND-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NS/c1-6-3-4-9-8(5-6)10-7(2)11-9/h3-4,6-10H,5H2,1-2H3.
What are the key properties of 2,5-dimethyl-2,3,3a,4,5,7a-hexahydro-1,3-benzothiazole?
2,5-dimethyl-2,3,3a,4,5,7a-hexahydro-1,3-benzothiazole has a molecular weight of 169.29 g/mol, XLogP of 2.00, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-2,3,3a,4,5,7a-hexahydro-1,3-benzothiazole is sourced from PubChem (CID 155028433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).