2-[(1S)-1-(3,4-dimethylphenyl)sulfonylethyl]-5-methyl-1,3,4-thiadiazole

C13H16N2O2S2 — CID 164635026

IUPAC2-[(1S)-1-(3,4-dimethylphenyl)sulfonylethyl]-5-methyl-1,3,4-thiadiazole
SMILESCc1nnc([C@H](C)S(=O)(=O)c2ccc(C)c(C)c2)s1
InChIInChI=1S/C13H16N2O2S2/c1-8-5-6-12(7-9(8)2)19(16,17)10(3)13-15-14-11(4)18-13/h5-7,10H,1-4H3/t10-/m0/s1
InChIKeyUXAPVBLZUNRYGV-JTQLQIEISA-N
MW296.42 g/mol
LogP3.00
Rot. Bonds3

About 2-[(1S)-1-(3,4-dimethylphenyl)sulfonylethyl]-5-methyl-1,3,4-thiadiazole

2-[(1S)-1-(3,4-dimethylphenyl)sulfonylethyl]-5-methyl-1,3,4-thiadiazole (PubChem CID 164635026) has the molecular formula C13H16N2O2S2 and a molecular weight of 296.42 g/mol. Its IUPAC name is 2-[(1S)-1-(3,4-dimethylphenyl)sulfonylethyl]-5-methyl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[(1S)-1-(3,4-dimethylphenyl)sulfonylethyl]-5-methyl-1,3,4-thiadiazole
PubChem CID164635026
Molecular FormulaC13H16N2O2S2
Molecular Weight296.42 g/mol
Exact Mass296.07
IUPAC Name2-[(1S)-1-(3,4-dimethylphenyl)sulfonylethyl]-5-methyl-1,3,4-thiadiazole
SMILESCc1nnc([C@H](C)S(=O)(=O)c2ccc(C)c(C)c2)s1
InChIInChI=1S/C13H16N2O2S2/c1-8-5-6-12(7-9(8)2)19(16,17)10(3)13-15-14-11(4)18-13/h5-7,10H,1-4H3/t10-/m0/s1
InChIKeyUXAPVBLZUNRYGV-JTQLQIEISA-N
XLogP3.00
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.42
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-(3,4-dimethylphenyl)sulfonylethyl]-5-methyl-1,3,4-thiadiazole?
The IUPAC name of 2-[(1S)-1-(3,4-dimethylphenyl)sulfonylethyl]-5-methyl-1,3,4-thiadiazole (CID 164635026) is 2-[(1S)-1-(3,4-dimethylphenyl)sulfonylethyl]-5-methyl-1,3,4-thiadiazole.
What is the SMILES notation for 2-[(1S)-1-(3,4-dimethylphenyl)sulfonylethyl]-5-methyl-1,3,4-thiadiazole?
The canonical SMILES for 2-[(1S)-1-(3,4-dimethylphenyl)sulfonylethyl]-5-methyl-1,3,4-thiadiazole is Cc1nnc([C@H](C)S(=O)(=O)c2ccc(C)c(C)c2)s1.
What is the InChIKey of 2-[(1S)-1-(3,4-dimethylphenyl)sulfonylethyl]-5-methyl-1,3,4-thiadiazole?
The InChIKey is UXAPVBLZUNRYGV-JTQLQIEISA-N. The full InChI is InChI=1S/C13H16N2O2S2/c1-8-5-6-12(7-9(8)2)19(16,17)10(3)13-15-14-11(4)18-13/h5-7,10H,1-4H3/t10-/m0/s1.
What are the key properties of 2-[(1S)-1-(3,4-dimethylphenyl)sulfonylethyl]-5-methyl-1,3,4-thiadiazole?
2-[(1S)-1-(3,4-dimethylphenyl)sulfonylethyl]-5-methyl-1,3,4-thiadiazole has a molecular weight of 296.42 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-(3,4-dimethylphenyl)sulfonylethyl]-5-methyl-1,3,4-thiadiazole is sourced from PubChem (CID 164635026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).