5-chloro-3-methyl-2-methylsulfanyl-1,3-benzothiazol-3-ium;4-methylbenzenesulfonate

C16H16ClNO3S3 — CID 86745614

IUPAC5-chloro-3-methyl-2-methylsulfanyl-1,3-benzothiazol-3-ium;4-methylbenzenesulfonate
SMILESCSc1sc2ccc(Cl)cc2[n+]1C.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C9H9ClNS2.C7H8O3S/c1-11-7-5-6(10)3-4-8(7)13-9(11)12-2;1-6-2-4-7(5-3-6)11(8,9)10/h3-5H,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyAQXSKUKYJFBTBT-UHFFFAOYSA-M
MW401.96 g/mol
LogP4.00
Rot. Bonds2

About 5-chloro-3-methyl-2-methylsulfanyl-1,3-benzothiazol-3-ium;4-methylbenzenesulfonate

5-chloro-3-methyl-2-methylsulfanyl-1,3-benzothiazol-3-ium;4-methylbenzenesulfonate (PubChem CID 86745614) has the molecular formula C16H16ClNO3S3 and a molecular weight of 401.96 g/mol. Its IUPAC name is 5-chloro-3-methyl-2-methylsulfanyl-1,3-benzothiazol-3-ium;4-methylbenzenesulfonate.

Molecular Properties

Compound Name5-chloro-3-methyl-2-methylsulfanyl-1,3-benzothiazol-3-ium;4-methylbenzenesulfonate
PubChem CID86745614
Molecular FormulaC16H16ClNO3S3
Molecular Weight401.96 g/mol
Exact Mass401.00
IUPAC Name5-chloro-3-methyl-2-methylsulfanyl-1,3-benzothiazol-3-ium;4-methylbenzenesulfonate
SMILESCSc1sc2ccc(Cl)cc2[n+]1C.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C9H9ClNS2.C7H8O3S/c1-11-7-5-6(10)3-4-8(7)13-9(11)12-2;1-6-2-4-7(5-3-6)11(8,9)10/h3-5H,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyAQXSKUKYJFBTBT-UHFFFAOYSA-M
XLogP4.00
TPSA61.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.96
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 5-chloro-3-methyl-2-methylsulfanyl-1,3-benzothiazol-3-ium;4-methylbenzenesulfonate with MolForge

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Launch Full Analysis

Related Compounds

5-(difluoromethylsulfonyl)-3-methyl-2-methylsulfanyl-1,3-benzothiazol-3-ium
CID 87089707
3-methyl-2-methylsulfanyl-6-methylsulfonyl-1,3-benzothiazol-3-ium
CID 20605146
2,3-dimethyl-1,3-benzothiazol-3-ium-6-sulfonic acid;4-methylbenzenesulfonate
CID 86585228
7-chloro-1-ethyl-4-methylquinolin-1-ium;4-methylbenzenesulfonate
CID 21125069
(4-chlorophenyl)azanium;4-methylbenzenesulfonate
CID 139082434
antimony(3+);tris(4-methylbenzenesulfonate)
CID 86736930
tris(4-methylbenzenesulfonate);praseodymium(3+)
CID 102466575
magnesium bis(4-methylbenzenesulfonate)
CID 12011810
6-chloro-1,2-dimethylquinolin-1-ium;4-methoxybenzenesulfonate
CID 177370437
dimethylphosphanium;4-methylbenzenesulfonate
CID 157165393
iron(2+);bis(4-methylbenzenesulfonate);hexahydrate
CID 15911370
disodium;4-methylbenzenesulfonate;chloride
CID 140666429

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-methyl-2-methylsulfanyl-1,3-benzothiazol-3-ium;4-methylbenzenesulfonate?
The IUPAC name of 5-chloro-3-methyl-2-methylsulfanyl-1,3-benzothiazol-3-ium;4-methylbenzenesulfonate (CID 86745614) is 5-chloro-3-methyl-2-methylsulfanyl-1,3-benzothiazol-3-ium;4-methylbenzenesulfonate.
What is the SMILES notation for 5-chloro-3-methyl-2-methylsulfanyl-1,3-benzothiazol-3-ium;4-methylbenzenesulfonate?
The canonical SMILES for 5-chloro-3-methyl-2-methylsulfanyl-1,3-benzothiazol-3-ium;4-methylbenzenesulfonate is CSc1sc2ccc(Cl)cc2[n+]1C.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of 5-chloro-3-methyl-2-methylsulfanyl-1,3-benzothiazol-3-ium;4-methylbenzenesulfonate?
The InChIKey is AQXSKUKYJFBTBT-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H9ClNS2.C7H8O3S/c1-11-7-5-6(10)3-4-8(7)13-9(11)12-2;1-6-2-4-7(5-3-6)11(8,9)10/h3-5H,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1.
What are the key properties of 5-chloro-3-methyl-2-methylsulfanyl-1,3-benzothiazol-3-ium;4-methylbenzenesulfonate?
5-chloro-3-methyl-2-methylsulfanyl-1,3-benzothiazol-3-ium;4-methylbenzenesulfonate has a molecular weight of 401.96 g/mol, XLogP of 4.00, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-methyl-2-methylsulfanyl-1,3-benzothiazol-3-ium;4-methylbenzenesulfonate is sourced from PubChem (CID 86745614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).