3-methyl-2-methylsulfanyl-1,3-benzothiazol-3-ium iodide

C9H10INS2 — CID 29931

IUPAC3-methyl-2-methylsulfanyl-1,3-benzothiazol-3-ium iodide
SMILESCSc1sc2ccccc2[n+]1C.[I-]
InChIInChI=1S/C9H10NS2.HI/c1-10-7-5-3-4-6-8(7)12-9(10)11-2;/h3-6H,1-2H3;1H/q+1;/p-1
InChIKeyRKIVJTIIEWIWTN-UHFFFAOYSA-M
MW323.22 g/mol
LogP-0.55
Rot. Bonds1

About 3-methyl-2-methylsulfanyl-1,3-benzothiazol-3-ium iodide

3-methyl-2-methylsulfanyl-1,3-benzothiazol-3-ium iodide (PubChem CID 29931) has the molecular formula C9H10INS2 and a molecular weight of 323.22 g/mol. Its IUPAC name is 3-methyl-2-methylsulfanyl-1,3-benzothiazol-3-ium iodide.

Molecular Properties

Compound Name3-methyl-2-methylsulfanyl-1,3-benzothiazol-3-ium iodide
PubChem CID29931
Molecular FormulaC9H10INS2
Molecular Weight323.22 g/mol
Exact Mass322.93
IUPAC Name3-methyl-2-methylsulfanyl-1,3-benzothiazol-3-ium iodide
SMILESCSc1sc2ccccc2[n+]1C.[I-]
InChIInChI=1S/C9H10NS2.HI/c1-10-7-5-3-4-6-8(7)12-9(10)11-2;/h3-6H,1-2H3;1H/q+1;/p-1
InChIKeyRKIVJTIIEWIWTN-UHFFFAOYSA-M
XLogP-0.55
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.22
LogP ≤ 5-0.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Accelerator DM
CID 8447
2-(Thiocyanomethylthio)benzothiazole
CID 30692
Benzothiazole
CID 7222
Accelerator CZ
CID 7232
Sodium 2-mercaptobenzothiazole
CID 3714831
Dithiazanine Iodide
CID 5702697
2-(Methylthio)benzothiazole
CID 11989
N-(1,1-Dimethylethyl)-2-benzothiazolesulfenamide
CID 7230
2-Methylbenzothiazole
CID 8446
3,3'-Diethylthiacarbocyanine iodide
CID 5709759
Zinc mercaptobenzothiazole
CID 9071
2-Benzothiazolyl diethyldithiocarbamate
CID 7229

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-methylsulfanyl-1,3-benzothiazol-3-ium iodide?
The IUPAC name of 3-methyl-2-methylsulfanyl-1,3-benzothiazol-3-ium iodide (CID 29931) is 3-methyl-2-methylsulfanyl-1,3-benzothiazol-3-ium iodide.
What is the SMILES notation for 3-methyl-2-methylsulfanyl-1,3-benzothiazol-3-ium iodide?
The canonical SMILES for 3-methyl-2-methylsulfanyl-1,3-benzothiazol-3-ium iodide is CSc1sc2ccccc2[n+]1C.[I-].
What is the InChIKey of 3-methyl-2-methylsulfanyl-1,3-benzothiazol-3-ium iodide?
The InChIKey is RKIVJTIIEWIWTN-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H10NS2.HI/c1-10-7-5-3-4-6-8(7)12-9(10)11-2;/h3-6H,1-2H3;1H/q+1;/p-1.
What are the key properties of 3-methyl-2-methylsulfanyl-1,3-benzothiazol-3-ium iodide?
3-methyl-2-methylsulfanyl-1,3-benzothiazol-3-ium iodide has a molecular weight of 323.22 g/mol, XLogP of -0.55, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-methylsulfanyl-1,3-benzothiazol-3-ium iodide is sourced from PubChem (CID 29931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).