3-methyl-2-methylsulfanyl-6-methylsulfonyl-1,3-benzothiazol-3-ium

C10H12NO2S3+ — CID 20605146

IUPAC3-methyl-2-methylsulfanyl-6-methylsulfonyl-1,3-benzothiazol-3-ium
SMILESCSc1sc2cc(S(C)(=O)=O)ccc2[n+]1C
InChIInChI=1S/C10H12NO2S3/c1-11-8-5-4-7(16(3,12)13)6-9(8)15-10(11)14-2/h4-6H,1-3H3/q+1
InChIKeyWQSHPWHQQDOUSW-UHFFFAOYSA-N
MW274.41 g/mol
LogP1.85
Rot. Bonds2

About 3-methyl-2-methylsulfanyl-6-methylsulfonyl-1,3-benzothiazol-3-ium

3-methyl-2-methylsulfanyl-6-methylsulfonyl-1,3-benzothiazol-3-ium (PubChem CID 20605146) has the molecular formula C10H12NO2S3+ and a molecular weight of 274.41 g/mol. Its IUPAC name is 3-methyl-2-methylsulfanyl-6-methylsulfonyl-1,3-benzothiazol-3-ium.

Molecular Properties

Compound Name3-methyl-2-methylsulfanyl-6-methylsulfonyl-1,3-benzothiazol-3-ium
PubChem CID20605146
Molecular FormulaC10H12NO2S3+
Molecular Weight274.41 g/mol
Exact Mass274.00
IUPAC Name3-methyl-2-methylsulfanyl-6-methylsulfonyl-1,3-benzothiazol-3-ium
SMILESCSc1sc2cc(S(C)(=O)=O)ccc2[n+]1C
InChIInChI=1S/C10H12NO2S3/c1-11-8-5-4-7(16(3,12)13)6-9(8)15-10(11)14-2/h4-6H,1-3H3/q+1
InChIKeyWQSHPWHQQDOUSW-UHFFFAOYSA-N
XLogP1.85
TPSA38.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.41
LogP ≤ 51.85
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

6-bromo-3-methyl-2-methylsulfanyl-1,3-benzothiazol-3-ium
CID 171634620
5-(difluoromethylsulfonyl)-3-methyl-2-methylsulfanyl-1,3-benzothiazol-3-ium
CID 87089707
5-chloro-3-methyl-2-methylsulfanyl-1,3-benzothiazol-3-ium;4-methylbenzenesulfonate
CID 86745614
6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-3-ium-2-amine
CID 52904067
2,3-dimethyl-1,3-benzothiazol-3-ium-6-sulfonic acid;4-methylbenzenesulfonate
CID 86585228
3-methyl-2-methylsulfonyl-1,3-benzothiazol-3-ium
CID 66648437
4-methylsulfanyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide
CID 7565342
3-methyl-2-methylsulfonyl-1,3-benzothiazol-3-ium iodide
CID 66648436
6-methylsulfonyl-1,3-benzothiazol-2-amine;hydrochloride
CID 53433226
N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]acetamide
CID 41125491
6-methylsulfonyl-3-phenylsulfanyl-1-benzothiophene-2-carbonitrile
CID 18461562
2,3-dimethyl-1,3-benzothiazol-3-ium;hydrogen sulfate
CID 12725856

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-methylsulfanyl-6-methylsulfonyl-1,3-benzothiazol-3-ium?
The IUPAC name of 3-methyl-2-methylsulfanyl-6-methylsulfonyl-1,3-benzothiazol-3-ium (CID 20605146) is 3-methyl-2-methylsulfanyl-6-methylsulfonyl-1,3-benzothiazol-3-ium.
What is the SMILES notation for 3-methyl-2-methylsulfanyl-6-methylsulfonyl-1,3-benzothiazol-3-ium?
The canonical SMILES for 3-methyl-2-methylsulfanyl-6-methylsulfonyl-1,3-benzothiazol-3-ium is CSc1sc2cc(S(C)(=O)=O)ccc2[n+]1C.
What is the InChIKey of 3-methyl-2-methylsulfanyl-6-methylsulfonyl-1,3-benzothiazol-3-ium?
The InChIKey is WQSHPWHQQDOUSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12NO2S3/c1-11-8-5-4-7(16(3,12)13)6-9(8)15-10(11)14-2/h4-6H,1-3H3/q+1.
What are the key properties of 3-methyl-2-methylsulfanyl-6-methylsulfonyl-1,3-benzothiazol-3-ium?
3-methyl-2-methylsulfanyl-6-methylsulfonyl-1,3-benzothiazol-3-ium has a molecular weight of 274.41 g/mol, XLogP of 1.85, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-methylsulfanyl-6-methylsulfonyl-1,3-benzothiazol-3-ium is sourced from PubChem (CID 20605146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).