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

C7H11NS — CID 19845256

IUPAC2,3,3a,4,5,7a-hexahydro-1,3-benzothiazole
SMILESC1=CC2SCNC2CC1
InChIInChI=1S/C7H11NS/c1-2-4-7-6(3-1)8-5-9-7/h2,4,6-8H,1,3,5H2
InChIKeyXZWFHWKMJAGWCN-UHFFFAOYSA-N
MW141.24 g/mol
LogP1.37
Rot. Bonds

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

2,3,3a,4,5,7a-hexahydro-1,3-benzothiazole (PubChem CID 19845256) has the molecular formula C7H11NS and a molecular weight of 141.24 g/mol. Its IUPAC name is 2,3,3a,4,5,7a-hexahydro-1,3-benzothiazole.

Molecular Properties

Compound Name2,3,3a,4,5,7a-hexahydro-1,3-benzothiazole
PubChem CID19845256
Molecular FormulaC7H11NS
Molecular Weight141.24 g/mol
Exact Mass141.06
IUPAC Name2,3,3a,4,5,7a-hexahydro-1,3-benzothiazole
SMILESC1=CC2SCNC2CC1
InChIInChI=1S/C7H11NS/c1-2-4-7-6(3-1)8-5-9-7/h2,4,6-8H,1,3,5H2
InChIKeyXZWFHWKMJAGWCN-UHFFFAOYSA-N
XLogP1.37
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.24
LogP ≤ 51.37
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 2,3,3a,4,5,7a-hexahydro-1,3-benzothiazole?
The IUPAC name of 2,3,3a,4,5,7a-hexahydro-1,3-benzothiazole (CID 19845256) is 2,3,3a,4,5,7a-hexahydro-1,3-benzothiazole.
What is the SMILES notation for 2,3,3a,4,5,7a-hexahydro-1,3-benzothiazole?
The canonical SMILES for 2,3,3a,4,5,7a-hexahydro-1,3-benzothiazole is C1=CC2SCNC2CC1.
What is the InChIKey of 2,3,3a,4,5,7a-hexahydro-1,3-benzothiazole?
The InChIKey is XZWFHWKMJAGWCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NS/c1-2-4-7-6(3-1)8-5-9-7/h2,4,6-8H,1,3,5H2.
What are the key properties of 2,3,3a,4,5,7a-hexahydro-1,3-benzothiazole?
2,3,3a,4,5,7a-hexahydro-1,3-benzothiazole has a molecular weight of 141.24 g/mol, XLogP of 1.37, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3a,4,5,7a-hexahydro-1,3-benzothiazole is sourced from PubChem (CID 19845256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).