methyl 4-methylbenzenesulfonate;2-(3-methylsulfanylpent-2-en-2-yl)-1,3-benzothiazole

C21H25NO3S3 — CID 158932115

IUPACmethyl 4-methylbenzenesulfonate;2-(3-methylsulfanylpent-2-en-2-yl)-1,3-benzothiazole
SMILESCCC(SC)=C(C)c1nc2ccccc2s1.COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H15NS2.C8H10O3S/c1-4-11(15-3)9(2)13-14-10-7-5-6-8-12(10)16-13;1-7-3-5-8(6-4-7)12(9,10)11-2/h5-8H,4H2,1-3H3;3-6H,1-2H3
InChIKeyJJESLKODJXLEDW-UHFFFAOYSA-N
MW435.64 g/mol
LogP6.13
Rot. Bonds5

About methyl 4-methylbenzenesulfonate;2-(3-methylsulfanylpent-2-en-2-yl)-1,3-benzothiazole

methyl 4-methylbenzenesulfonate;2-(3-methylsulfanylpent-2-en-2-yl)-1,3-benzothiazole (PubChem CID 158932115) has the molecular formula C21H25NO3S3 and a molecular weight of 435.64 g/mol. Its IUPAC name is methyl 4-methylbenzenesulfonate;2-(3-methylsulfanylpent-2-en-2-yl)-1,3-benzothiazole.

Molecular Properties

Compound Namemethyl 4-methylbenzenesulfonate;2-(3-methylsulfanylpent-2-en-2-yl)-1,3-benzothiazole
PubChem CID158932115
Molecular FormulaC21H25NO3S3
Molecular Weight435.64 g/mol
Exact Mass435.10
IUPAC Namemethyl 4-methylbenzenesulfonate;2-(3-methylsulfanylpent-2-en-2-yl)-1,3-benzothiazole
SMILESCCC(SC)=C(C)c1nc2ccccc2s1.COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H15NS2.C8H10O3S/c1-4-11(15-3)9(2)13-14-10-7-5-6-8-12(10)16-13;1-7-3-5-8(6-4-7)12(9,10)11-2/h5-8H,4H2,1-3H3;3-6H,1-2H3
InChIKeyJJESLKODJXLEDW-UHFFFAOYSA-N
XLogP6.13
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.64
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze methyl 4-methylbenzenesulfonate;2-(3-methylsulfanylpent-2-en-2-yl)-1,3-benzothiazole with MolForge

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Related Compounds

[(E)-[1-(1,3-benzothiazol-2-yl)-3-ethyl-2-oxoheptylidene]amino] 4-methylbenzenesulfonate
CID 118099513
methyl 4-methylbenzenesulfonate;phosphane
CID 87524862
methyl 4-methylbenzenesulfonate;zinc
CID 174756808
ethyl 4-methylbenzenesulfonate;methyl 4-methylbenzenesulfonate
CID 159715992
2-(2-methylsulfanylbut-1-enyl)-1,3-benzothiazole
CID 154089216
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-methylphenyl)sulfonylacetamide
CID 1299526
2-methylprop-2-enyl 4-methylbenzenesulfonate
CID 10955266
(E)-2-(1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)-N'-(4-methylphenyl)sulfonylprop-2-enehydrazide
CID 165413100
ethyl 2-(1,3-benzothiazol-2-ylsulfanyl)-2-(4-methylphenyl)acetate
CID 54064077
[(Z)-3-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 135521272
4-(1,3-benzothiazol-2-yl)-N,N-diethylbenzenesulfonamide
CID 3582989
[ethyl(hydroxy)-λ3-iodanyl] 4-methylbenzenesulfonate
CID 11727627

Frequently Asked Questions

What is the IUPAC name of methyl 4-methylbenzenesulfonate;2-(3-methylsulfanylpent-2-en-2-yl)-1,3-benzothiazole?
The IUPAC name of methyl 4-methylbenzenesulfonate;2-(3-methylsulfanylpent-2-en-2-yl)-1,3-benzothiazole (CID 158932115) is methyl 4-methylbenzenesulfonate;2-(3-methylsulfanylpent-2-en-2-yl)-1,3-benzothiazole.
What is the SMILES notation for methyl 4-methylbenzenesulfonate;2-(3-methylsulfanylpent-2-en-2-yl)-1,3-benzothiazole?
The canonical SMILES for methyl 4-methylbenzenesulfonate;2-(3-methylsulfanylpent-2-en-2-yl)-1,3-benzothiazole is CCC(SC)=C(C)c1nc2ccccc2s1.COS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 4-methylbenzenesulfonate;2-(3-methylsulfanylpent-2-en-2-yl)-1,3-benzothiazole?
The InChIKey is JJESLKODJXLEDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NS2.C8H10O3S/c1-4-11(15-3)9(2)13-14-10-7-5-6-8-12(10)16-13;1-7-3-5-8(6-4-7)12(9,10)11-2/h5-8H,4H2,1-3H3;3-6H,1-2H3.
What are the key properties of methyl 4-methylbenzenesulfonate;2-(3-methylsulfanylpent-2-en-2-yl)-1,3-benzothiazole?
methyl 4-methylbenzenesulfonate;2-(3-methylsulfanylpent-2-en-2-yl)-1,3-benzothiazole has a molecular weight of 435.64 g/mol, XLogP of 6.13, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methylbenzenesulfonate;2-(3-methylsulfanylpent-2-en-2-yl)-1,3-benzothiazole is sourced from PubChem (CID 158932115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).