5-(difluoromethylsulfonyl)-3-methyl-2-methylsulfanyl-1,3-benzothiazol-3-ium

C10H10F2NO2S3+ — CID 87089707

IUPAC5-(difluoromethylsulfonyl)-3-methyl-2-methylsulfanyl-1,3-benzothiazol-3-ium
SMILESCSc1sc2ccc(S(=O)(=O)C(F)F)cc2[n+]1C
InChIInChI=1S/C10H10F2NO2S3/c1-13-7-5-6(18(14,15)9(11)12)3-4-8(7)17-10(13)16-2/h3-5,9H,1-2H3/q+1
InChIKeyNNHOUZWXXNYZJW-UHFFFAOYSA-N
MW310.39 g/mol
LogP2.44
Rot. Bonds3

About 5-(difluoromethylsulfonyl)-3-methyl-2-methylsulfanyl-1,3-benzothiazol-3-ium

5-(difluoromethylsulfonyl)-3-methyl-2-methylsulfanyl-1,3-benzothiazol-3-ium (PubChem CID 87089707) has the molecular formula C10H10F2NO2S3+ and a molecular weight of 310.39 g/mol. Its IUPAC name is 5-(difluoromethylsulfonyl)-3-methyl-2-methylsulfanyl-1,3-benzothiazol-3-ium.

Molecular Properties

Compound Name5-(difluoromethylsulfonyl)-3-methyl-2-methylsulfanyl-1,3-benzothiazol-3-ium
PubChem CID87089707
Molecular FormulaC10H10F2NO2S3+
Molecular Weight310.39 g/mol
Exact Mass309.98
IUPAC Name5-(difluoromethylsulfonyl)-3-methyl-2-methylsulfanyl-1,3-benzothiazol-3-ium
SMILESCSc1sc2ccc(S(=O)(=O)C(F)F)cc2[n+]1C
InChIInChI=1S/C10H10F2NO2S3/c1-13-7-5-6(18(14,15)9(11)12)3-4-8(7)17-10(13)16-2/h3-5,9H,1-2H3/q+1
InChIKeyNNHOUZWXXNYZJW-UHFFFAOYSA-N
XLogP2.44
TPSA38.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 52.44
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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Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethylsulfonyl)-3-methyl-2-methylsulfanyl-1,3-benzothiazol-3-ium?
The IUPAC name of 5-(difluoromethylsulfonyl)-3-methyl-2-methylsulfanyl-1,3-benzothiazol-3-ium (CID 87089707) is 5-(difluoromethylsulfonyl)-3-methyl-2-methylsulfanyl-1,3-benzothiazol-3-ium.
What is the SMILES notation for 5-(difluoromethylsulfonyl)-3-methyl-2-methylsulfanyl-1,3-benzothiazol-3-ium?
The canonical SMILES for 5-(difluoromethylsulfonyl)-3-methyl-2-methylsulfanyl-1,3-benzothiazol-3-ium is CSc1sc2ccc(S(=O)(=O)C(F)F)cc2[n+]1C.
What is the InChIKey of 5-(difluoromethylsulfonyl)-3-methyl-2-methylsulfanyl-1,3-benzothiazol-3-ium?
The InChIKey is NNHOUZWXXNYZJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F2NO2S3/c1-13-7-5-6(18(14,15)9(11)12)3-4-8(7)17-10(13)16-2/h3-5,9H,1-2H3/q+1.
What are the key properties of 5-(difluoromethylsulfonyl)-3-methyl-2-methylsulfanyl-1,3-benzothiazol-3-ium?
5-(difluoromethylsulfonyl)-3-methyl-2-methylsulfanyl-1,3-benzothiazol-3-ium has a molecular weight of 310.39 g/mol, XLogP of 2.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethylsulfonyl)-3-methyl-2-methylsulfanyl-1,3-benzothiazol-3-ium is sourced from PubChem (CID 87089707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).