1-(4-methylsulfonylphenyl)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium-3-yl)ethanone bromide

C16H18BrNO3S2 — CID 11647343

IUPAC1-(4-methylsulfonylphenyl)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium-3-yl)ethanone bromide
SMILESCS(=O)(=O)c1ccc(C(=O)C[n+]2csc3c2CCCC3)cc1.[Br-]
InChIInChI=1S/C16H18NO3S2.BrH/c1-22(19,20)13-8-6-12(7-9-13)15(18)10-17-11-21-16-5-3-2-4-14(16)17;/h6-9,11H,2-5,10H2,1H3;1H/q+1;/p-1
InChIKeyFVVOXYZRFRHIST-UHFFFAOYSA-M
MW416.36 g/mol
LogP-0.80
Rot. Bonds4

About 1-(4-methylsulfonylphenyl)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium-3-yl)ethanone bromide

1-(4-methylsulfonylphenyl)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium-3-yl)ethanone bromide (PubChem CID 11647343) has the molecular formula C16H18BrNO3S2 and a molecular weight of 416.36 g/mol. Its IUPAC name is 1-(4-methylsulfonylphenyl)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium-3-yl)ethanone bromide.

Molecular Properties

Compound Name1-(4-methylsulfonylphenyl)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium-3-yl)ethanone bromide
PubChem CID11647343
Molecular FormulaC16H18BrNO3S2
Molecular Weight416.36 g/mol
Exact Mass414.99
IUPAC Name1-(4-methylsulfonylphenyl)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium-3-yl)ethanone bromide
SMILESCS(=O)(=O)c1ccc(C(=O)C[n+]2csc3c2CCCC3)cc1.[Br-]
InChIInChI=1S/C16H18NO3S2.BrH/c1-22(19,20)13-8-6-12(7-9-13)15(18)10-17-11-21-16-5-3-2-4-14(16)17;/h6-9,11H,2-5,10H2,1H3;1H/q+1;/p-1
InChIKeyFVVOXYZRFRHIST-UHFFFAOYSA-M
XLogP-0.80
TPSA55.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.36
LogP ≤ 5-0.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-nitrophenyl)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium-3-yl)ethanone bromide
CID 11639550
(4-ethylphenyl)-(4-methylsulfonylphenyl)methanone
CID 43338338
2-(5-benzyl-3,4-dihydro-2H-pyrrol-1-ium-1-yl)-1-(4-methylsulfonylphenyl)ethanone
CID 10895399
2-[5-[(4-fluorophenyl)methyl]-3,4-dihydro-2H-pyrrol-1-ium-1-yl]-1-(4-methylsulfonylphenyl)ethanone
CID 10972484
2-[5-[(4-chlorophenyl)methyl]-3,4-dihydro-2H-pyrrol-1-ium-1-yl]-1-(4-methylsulfonylphenyl)ethanone
CID 11730391
2-amino-1-(4-methylsulfonylphenyl)ethanone
CID 2763582
2-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium-3-yl)-1-(4-methylphenyl)ethanone bromide
CID 57458948
2-[2-(4-methylsulfonylphenyl)-2-oxoethyl]cyclohexan-1-one
CID 57046884
3-(4-methylsulfonylphenyl)-3-oxopropanoic acid
CID 116917988
2-(5-ethylthiophen-2-yl)-1-(4-methylsulfonylphenyl)ethanone
CID 114967807
2-(dimethylamino)-1-(4-methylsulfonylphenyl)ethanone
CID 170896030
1-(4-methylsulfonylphenyl)octan-1-one
CID 86016646

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylsulfonylphenyl)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium-3-yl)ethanone bromide?
The IUPAC name of 1-(4-methylsulfonylphenyl)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium-3-yl)ethanone bromide (CID 11647343) is 1-(4-methylsulfonylphenyl)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium-3-yl)ethanone bromide.
What is the SMILES notation for 1-(4-methylsulfonylphenyl)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium-3-yl)ethanone bromide?
The canonical SMILES for 1-(4-methylsulfonylphenyl)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium-3-yl)ethanone bromide is CS(=O)(=O)c1ccc(C(=O)C[n+]2csc3c2CCCC3)cc1.[Br-].
What is the InChIKey of 1-(4-methylsulfonylphenyl)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium-3-yl)ethanone bromide?
The InChIKey is FVVOXYZRFRHIST-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H18NO3S2.BrH/c1-22(19,20)13-8-6-12(7-9-13)15(18)10-17-11-21-16-5-3-2-4-14(16)17;/h6-9,11H,2-5,10H2,1H3;1H/q+1;/p-1.
What are the key properties of 1-(4-methylsulfonylphenyl)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium-3-yl)ethanone bromide?
1-(4-methylsulfonylphenyl)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium-3-yl)ethanone bromide has a molecular weight of 416.36 g/mol, XLogP of -0.80, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylsulfonylphenyl)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium-3-yl)ethanone bromide is sourced from PubChem (CID 11647343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).