4-methylbenzenesulfonate;3-methyl-2-methylsulfanyl-4,5-dihydro-1,3-thiazol-3-ium

C12H17NO3S3 — CID 139940512

IUPAC4-methylbenzenesulfonate;3-methyl-2-methylsulfanyl-4,5-dihydro-1,3-thiazol-3-ium
SMILESCSC1=[N+](C)CCS1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C7H8O3S.C5H10NS2/c1-6-2-4-7(5-3-6)11(8,9)10;1-6-3-4-8-5(6)7-2/h2-5H,1H3,(H,8,9,10);3-4H2,1-2H3/q;+1/p-1
InChIKeyBTKIYXOZUZNTPP-UHFFFAOYSA-M
MW319.47 g/mol
LogP1.99
Rot. Bonds1

About 4-methylbenzenesulfonate;3-methyl-2-methylsulfanyl-4,5-dihydro-1,3-thiazol-3-ium

4-methylbenzenesulfonate;3-methyl-2-methylsulfanyl-4,5-dihydro-1,3-thiazol-3-ium (PubChem CID 139940512) has the molecular formula C12H17NO3S3 and a molecular weight of 319.47 g/mol. Its IUPAC name is 4-methylbenzenesulfonate;3-methyl-2-methylsulfanyl-4,5-dihydro-1,3-thiazol-3-ium.

Molecular Properties

Compound Name4-methylbenzenesulfonate;3-methyl-2-methylsulfanyl-4,5-dihydro-1,3-thiazol-3-ium
PubChem CID139940512
Molecular FormulaC12H17NO3S3
Molecular Weight319.47 g/mol
Exact Mass319.04
IUPAC Name4-methylbenzenesulfonate;3-methyl-2-methylsulfanyl-4,5-dihydro-1,3-thiazol-3-ium
SMILESCSC1=[N+](C)CCS1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C7H8O3S.C5H10NS2/c1-6-2-4-7(5-3-6)11(8,9)10;1-6-3-4-8-5(6)7-2/h2-5H,1H3,(H,8,9,10);3-4H2,1-2H3/q;+1/p-1
InChIKeyBTKIYXOZUZNTPP-UHFFFAOYSA-M
XLogP1.99
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.47
LogP ≤ 51.99
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'}

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Related Compounds

Tetraethylammonium p-toluenesulphonate
CID 101846
Tetramethylammonium toluene-p-sulphonate
CID 6451622
Benzenesulfonic acid, 4-methyl-, compd. with N,N-diethylethanamine (1:1)
CID 161127
Benzenesulfonothioic acid, 4-methyl-, S-(2-(diethylamino)ethyl) ester, hydrochloride
CID 116027
13-((4-Methylphenyl)sulfonyl)-1,4,7,10-tetrathia-13-azacyclopentadecane
CID 373829
2-[[(E)-2-(4-methylphenyl)sulfonylethenyl]sulfonylmethyl]-4,5-dihydro-1,3-thiazole
CID 46837865
3-Tosylthiazolidine
CID 2139868
(4-methylsulfonylphenyl)methyl N,N-diethylcarbamodithioate
CID 132014425
Benzenesulfonothioic acid, 4-methyl-, S-(2-(dimethylamino)ethyl) ester
CID 178525
Benzenesulfonothioic acid, 4-methyl-, S-(2-(bis(1-methylethyl)amino)ethyl) ester
CID 178527
Isopropylammonium p-toluenesulphonate
CID 44152795
7-(4-Methylphenyl)sulfonyl-1,4,7-dithiazonane
CID 5247529

Frequently Asked Questions

What is the IUPAC name of 4-methylbenzenesulfonate;3-methyl-2-methylsulfanyl-4,5-dihydro-1,3-thiazol-3-ium?
The IUPAC name of 4-methylbenzenesulfonate;3-methyl-2-methylsulfanyl-4,5-dihydro-1,3-thiazol-3-ium (CID 139940512) is 4-methylbenzenesulfonate;3-methyl-2-methylsulfanyl-4,5-dihydro-1,3-thiazol-3-ium.
What is the SMILES notation for 4-methylbenzenesulfonate;3-methyl-2-methylsulfanyl-4,5-dihydro-1,3-thiazol-3-ium?
The canonical SMILES for 4-methylbenzenesulfonate;3-methyl-2-methylsulfanyl-4,5-dihydro-1,3-thiazol-3-ium is CSC1=[N+](C)CCS1.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of 4-methylbenzenesulfonate;3-methyl-2-methylsulfanyl-4,5-dihydro-1,3-thiazol-3-ium?
The InChIKey is BTKIYXOZUZNTPP-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H8O3S.C5H10NS2/c1-6-2-4-7(5-3-6)11(8,9)10;1-6-3-4-8-5(6)7-2/h2-5H,1H3,(H,8,9,10);3-4H2,1-2H3/q;+1/p-1.
What are the key properties of 4-methylbenzenesulfonate;3-methyl-2-methylsulfanyl-4,5-dihydro-1,3-thiazol-3-ium?
4-methylbenzenesulfonate;3-methyl-2-methylsulfanyl-4,5-dihydro-1,3-thiazol-3-ium has a molecular weight of 319.47 g/mol, XLogP of 1.99, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonate;3-methyl-2-methylsulfanyl-4,5-dihydro-1,3-thiazol-3-ium is sourced from PubChem (CID 139940512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).