3-(2,4,6-trimethylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium

C16H20NS+ — CID 54756495

IUPAC3-(2,4,6-trimethylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium
SMILESCc1cc(C)c(-[n+]2csc3c2CCCC3)c(C)c1
InChIInChI=1S/C16H20NS/c1-11-8-12(2)16(13(3)9-11)17-10-18-15-7-5-4-6-14(15)17/h8-10H,4-7H2,1-3H3/q+1
InChIKeyVOSUQICFPXWZCN-UHFFFAOYSA-N
MW258.41 g/mol
LogP3.83
Rot. Bonds1

About 3-(2,4,6-trimethylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium

3-(2,4,6-trimethylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium (PubChem CID 54756495) has the molecular formula C16H20NS+ and a molecular weight of 258.41 g/mol. Its IUPAC name is 3-(2,4,6-trimethylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium.

Molecular Properties

Compound Name3-(2,4,6-trimethylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium
PubChem CID54756495
Molecular FormulaC16H20NS+
Molecular Weight258.41 g/mol
Exact Mass258.13
IUPAC Name3-(2,4,6-trimethylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium
SMILESCc1cc(C)c(-[n+]2csc3c2CCCC3)c(C)c1
InChIInChI=1S/C16H20NS/c1-11-8-12(2)16(13(3)9-11)17-10-18-15-7-5-4-6-14(15)17/h8-10H,4-7H2,1-3H3/q+1
InChIKeyVOSUQICFPXWZCN-UHFFFAOYSA-N
XLogP3.83
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.41
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4,6-trimethylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium?
The IUPAC name of 3-(2,4,6-trimethylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium (CID 54756495) is 3-(2,4,6-trimethylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium.
What is the SMILES notation for 3-(2,4,6-trimethylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium?
The canonical SMILES for 3-(2,4,6-trimethylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium is Cc1cc(C)c(-[n+]2csc3c2CCCC3)c(C)c1.
What is the InChIKey of 3-(2,4,6-trimethylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium?
The InChIKey is VOSUQICFPXWZCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20NS/c1-11-8-12(2)16(13(3)9-11)17-10-18-15-7-5-4-6-14(15)17/h8-10H,4-7H2,1-3H3/q+1.
What are the key properties of 3-(2,4,6-trimethylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium?
3-(2,4,6-trimethylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium has a molecular weight of 258.41 g/mol, XLogP of 3.83, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4,6-trimethylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium is sourced from PubChem (CID 54756495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).