2-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1,3,4-thiadiazole

C11H12N2O2S2 — CID 157196426

IUPAC2-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1,3,4-thiadiazole
SMILESCc1ccc(S(=O)(=O)Cc2nnc(C)s2)cc1
InChIInChI=1S/C11H12N2O2S2/c1-8-3-5-10(6-4-8)17(14,15)7-11-13-12-9(2)16-11/h3-6H,7H2,1-2H3
InChIKeyRQKLBUOSNAYVNV-UHFFFAOYSA-N
MW268.36 g/mol
LogP2.13
Rot. Bonds3

About 2-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1,3,4-thiadiazole

2-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1,3,4-thiadiazole (PubChem CID 157196426) has the molecular formula C11H12N2O2S2 and a molecular weight of 268.36 g/mol. Its IUPAC name is 2-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1,3,4-thiadiazole
PubChem CID157196426
Molecular FormulaC11H12N2O2S2
Molecular Weight268.36 g/mol
Exact Mass268.03
IUPAC Name2-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1,3,4-thiadiazole
SMILESCc1ccc(S(=O)(=O)Cc2nnc(C)s2)cc1
InChIInChI=1S/C11H12N2O2S2/c1-8-3-5-10(6-4-8)17(14,15)7-11-13-12-9(2)16-11/h3-6H,7H2,1-2H3
InChIKeyRQKLBUOSNAYVNV-UHFFFAOYSA-N
XLogP2.13
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[2-(3,4-Dimethyl-benzenesulfonyl)-ethyl]-[1,3,4]thiadiazol-2-ylamine
CID 742485
5-(2-Tosylethyl)-1,3,4-thiadiazol-2-amine
CID 749781
2-(Benzenesulfonylmethyl)-5-phenyl-1,3,4-thiadiazole
CID 42632520
4-Methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 747322
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-methylbenzenesulfonamide
CID 749786
2-Methyl-5-[(4-methylphenyl)sulfonylmethyl]tetrazole
CID 122149722
2-[(1S)-1-(3,4-dimethylphenyl)sulfonylethyl]-5-methyl-1,3,4-thiadiazole
CID 164635026
2-(4-Methylphenyl)sulfonyl-5-(trifluoromethyl)-1,3,4-thiadiazole
CID 22084327
2-Cyclopropyl-5-[(2-fluorophenyl)methylsulfonylmethyl]-1,3,4-thiadiazole
CID 146143495
2-[(4-Tert-butylphenyl)sulfonylmethyl]-5-(difluoromethyl)-1,3,4-thiadiazole
CID 167766009
2-(Difluoromethyl)-5-[(2-methylphenyl)methylsulfonylmethyl]-1,3,4-thiadiazole
CID 167988007
2-Benzylsulfonyl-5-(4-methylphenyl)sulfonyl-1,3,4-thiadiazole
CID 10548680

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1,3,4-thiadiazole?
The IUPAC name of 2-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1,3,4-thiadiazole (CID 157196426) is 2-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1,3,4-thiadiazole?
The canonical SMILES for 2-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1,3,4-thiadiazole is Cc1ccc(S(=O)(=O)Cc2nnc(C)s2)cc1.
What is the InChIKey of 2-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1,3,4-thiadiazole?
The InChIKey is RQKLBUOSNAYVNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2S2/c1-8-3-5-10(6-4-8)17(14,15)7-11-13-12-9(2)16-11/h3-6H,7H2,1-2H3.
What are the key properties of 2-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1,3,4-thiadiazole?
2-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1,3,4-thiadiazole has a molecular weight of 268.36 g/mol, XLogP of 2.13, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1,3,4-thiadiazole is sourced from PubChem (CID 157196426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).