2-methyl-3,3a,4,5-tetrahydro-2H-1,3-benzothiazol-5-ylium

C8H10NS+ — CID 91146648

IUPAC2-methyl-3,3a,4,5-tetrahydro-2H-1,3-benzothiazol-5-ylium
SMILESCC1NC2C[C+]=CC=C2S1
InChIInChI=1S/C8H10NS/c1-6-9-7-4-2-3-5-8(7)10-6/h3,5-7,9H,4H2,1H3/q+1
InChIKeyPAGUVOWPWKGCHB-UHFFFAOYSA-N
MW152.24 g/mol
LogP1.68
Rot. Bonds

About 2-methyl-3,3a,4,5-tetrahydro-2H-1,3-benzothiazol-5-ylium

2-methyl-3,3a,4,5-tetrahydro-2H-1,3-benzothiazol-5-ylium (PubChem CID 91146648) has the molecular formula C8H10NS+ and a molecular weight of 152.24 g/mol. Its IUPAC name is 2-methyl-3,3a,4,5-tetrahydro-2H-1,3-benzothiazol-5-ylium.

Molecular Properties

Compound Name2-methyl-3,3a,4,5-tetrahydro-2H-1,3-benzothiazol-5-ylium
PubChem CID91146648
Molecular FormulaC8H10NS+
Molecular Weight152.24 g/mol
Exact Mass152.05
IUPAC Name2-methyl-3,3a,4,5-tetrahydro-2H-1,3-benzothiazol-5-ylium
SMILESCC1NC2C[C+]=CC=C2S1
InChIInChI=1S/C8H10NS/c1-6-9-7-4-2-3-5-8(7)10-6/h3,5-7,9H,4H2,1H3/q+1
InChIKeyPAGUVOWPWKGCHB-UHFFFAOYSA-N
XLogP1.68
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.24
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3,3a,4,5-tetrahydro-2H-1,3-benzothiazol-5-ylium?
The IUPAC name of 2-methyl-3,3a,4,5-tetrahydro-2H-1,3-benzothiazol-5-ylium (CID 91146648) is 2-methyl-3,3a,4,5-tetrahydro-2H-1,3-benzothiazol-5-ylium.
What is the SMILES notation for 2-methyl-3,3a,4,5-tetrahydro-2H-1,3-benzothiazol-5-ylium?
The canonical SMILES for 2-methyl-3,3a,4,5-tetrahydro-2H-1,3-benzothiazol-5-ylium is CC1NC2C[C+]=CC=C2S1.
What is the InChIKey of 2-methyl-3,3a,4,5-tetrahydro-2H-1,3-benzothiazol-5-ylium?
The InChIKey is PAGUVOWPWKGCHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10NS/c1-6-9-7-4-2-3-5-8(7)10-6/h3,5-7,9H,4H2,1H3/q+1.
What are the key properties of 2-methyl-3,3a,4,5-tetrahydro-2H-1,3-benzothiazol-5-ylium?
2-methyl-3,3a,4,5-tetrahydro-2H-1,3-benzothiazol-5-ylium has a molecular weight of 152.24 g/mol, XLogP of 1.68, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3,3a,4,5-tetrahydro-2H-1,3-benzothiazol-5-ylium is sourced from PubChem (CID 91146648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).