(2-methylsulfanylquinazolin-4-yl) 4-methylbenzenesulfonate

C16H14N2O3S2 — CID 102235428

IUPAC(2-methylsulfanylquinazolin-4-yl) 4-methylbenzenesulfonate
SMILESCSc1nc(OS(=O)(=O)c2ccc(C)cc2)c2ccccc2n1
InChIInChI=1S/C16H14N2O3S2/c1-11-7-9-12(10-8-11)23(19,20)21-15-13-5-3-4-6-14(13)17-16(18-15)22-2/h3-10H,1-2H3
InChIKeyHRPASYRIGBANPM-UHFFFAOYSA-N
MW346.43 g/mol
LogP3.43
Rot. Bonds4

About (2-methylsulfanylquinazolin-4-yl) 4-methylbenzenesulfonate

(2-methylsulfanylquinazolin-4-yl) 4-methylbenzenesulfonate (PubChem CID 102235428) has the molecular formula C16H14N2O3S2 and a molecular weight of 346.43 g/mol. Its IUPAC name is (2-methylsulfanylquinazolin-4-yl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(2-methylsulfanylquinazolin-4-yl) 4-methylbenzenesulfonate
PubChem CID102235428
Molecular FormulaC16H14N2O3S2
Molecular Weight346.43 g/mol
Exact Mass346.04
IUPAC Name(2-methylsulfanylquinazolin-4-yl) 4-methylbenzenesulfonate
SMILESCSc1nc(OS(=O)(=O)c2ccc(C)cc2)c2ccccc2n1
InChIInChI=1S/C16H14N2O3S2/c1-11-7-9-12(10-8-11)23(19,20)21-15-13-5-3-4-6-14(13)17-16(18-15)22-2/h3-10H,1-2H3
InChIKeyHRPASYRIGBANPM-UHFFFAOYSA-N
XLogP3.43
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[1-(4-methylphenyl)sulfonyloxyisoquinolin-3-yl] 4-methylbenzenesulfonate
CID 135076488
N-(4-methylphenyl)-2-methylsulfanylquinazolin-4-amine
CID 86199310
[2-(4-oxo-3H-quinazolin-2-yl)phenyl] 4-methylbenzenesulfonate
CID 168552318
CID 172832432
CID 172832432
(2,4,6-trimethyl-3,5-diphenylphenyl) 4-methylbenzenesulfonate
CID 22726286
(6-chloro-3-phenylpyridazin-4-yl) 4-methylbenzenesulfonate
CID 110272723
quinolin-4-ylmethyl 4-methylbenzenesulfonate
CID 171784161
(6-methyl-2-phenylpyrimidin-4-yl) 4-methylbenzenesulfonate
CID 132606617
(4,6-dimethylpyrimidin-2-yl) 4-methylbenzenesulfonate
CID 2306589
(2-phenylsulfanylphenyl) 4-methylbenzenesulfonate
CID 15353627
1H-indol-3-yl 4-methylbenzenesulfonate
CID 15090504
[1-[(2-methyl-4-oxoquinazolin-3-yl)iminomethyl]naphthalen-2-yl] 4-methylbenzenesulfonate
CID 4863825

Frequently Asked Questions

What is the IUPAC name of (2-methylsulfanylquinazolin-4-yl) 4-methylbenzenesulfonate?
The IUPAC name of (2-methylsulfanylquinazolin-4-yl) 4-methylbenzenesulfonate (CID 102235428) is (2-methylsulfanylquinazolin-4-yl) 4-methylbenzenesulfonate.
What is the SMILES notation for (2-methylsulfanylquinazolin-4-yl) 4-methylbenzenesulfonate?
The canonical SMILES for (2-methylsulfanylquinazolin-4-yl) 4-methylbenzenesulfonate is CSc1nc(OS(=O)(=O)c2ccc(C)cc2)c2ccccc2n1.
What is the InChIKey of (2-methylsulfanylquinazolin-4-yl) 4-methylbenzenesulfonate?
The InChIKey is HRPASYRIGBANPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O3S2/c1-11-7-9-12(10-8-11)23(19,20)21-15-13-5-3-4-6-14(13)17-16(18-15)22-2/h3-10H,1-2H3.
What are the key properties of (2-methylsulfanylquinazolin-4-yl) 4-methylbenzenesulfonate?
(2-methylsulfanylquinazolin-4-yl) 4-methylbenzenesulfonate has a molecular weight of 346.43 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylsulfanylquinazolin-4-yl) 4-methylbenzenesulfonate is sourced from PubChem (CID 102235428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).