5-(2-methylpropyl)-2-methylsulfonyl-1,3-benzothiazole

C12H15NO2S2 — CID 167214872

IUPAC5-(2-methylpropyl)-2-methylsulfonyl-1,3-benzothiazole
SMILESCC(C)Cc1ccc2sc(S(C)(=O)=O)nc2c1
InChIInChI=1S/C12H15NO2S2/c1-8(2)6-9-4-5-11-10(7-9)13-12(16-11)17(3,14)15/h4-5,7-8H,6H2,1-3H3
InChIKeyOLVSEAKGKWIWCV-UHFFFAOYSA-N
MW269.39 g/mol
LogP2.90
Rot. Bonds3

About 5-(2-methylpropyl)-2-methylsulfonyl-1,3-benzothiazole

5-(2-methylpropyl)-2-methylsulfonyl-1,3-benzothiazole (PubChem CID 167214872) has the molecular formula C12H15NO2S2 and a molecular weight of 269.39 g/mol. Its IUPAC name is 5-(2-methylpropyl)-2-methylsulfonyl-1,3-benzothiazole.

Molecular Properties

Compound Name5-(2-methylpropyl)-2-methylsulfonyl-1,3-benzothiazole
PubChem CID167214872
Molecular FormulaC12H15NO2S2
Molecular Weight269.39 g/mol
Exact Mass269.05
IUPAC Name5-(2-methylpropyl)-2-methylsulfonyl-1,3-benzothiazole
SMILESCC(C)Cc1ccc2sc(S(C)(=O)=O)nc2c1
InChIInChI=1S/C12H15NO2S2/c1-8(2)6-9-4-5-11-10(7-9)13-12(16-11)17(3,14)15/h4-5,7-8H,6H2,1-3H3
InChIKeyOLVSEAKGKWIWCV-UHFFFAOYSA-N
XLogP2.90
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.39
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(2-methylpropyl)-2-methylsulfonyl-1,3-benzothiazole?
The IUPAC name of 5-(2-methylpropyl)-2-methylsulfonyl-1,3-benzothiazole (CID 167214872) is 5-(2-methylpropyl)-2-methylsulfonyl-1,3-benzothiazole.
What is the SMILES notation for 5-(2-methylpropyl)-2-methylsulfonyl-1,3-benzothiazole?
The canonical SMILES for 5-(2-methylpropyl)-2-methylsulfonyl-1,3-benzothiazole is CC(C)Cc1ccc2sc(S(C)(=O)=O)nc2c1.
What is the InChIKey of 5-(2-methylpropyl)-2-methylsulfonyl-1,3-benzothiazole?
The InChIKey is OLVSEAKGKWIWCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2S2/c1-8(2)6-9-4-5-11-10(7-9)13-12(16-11)17(3,14)15/h4-5,7-8H,6H2,1-3H3.
What are the key properties of 5-(2-methylpropyl)-2-methylsulfonyl-1,3-benzothiazole?
5-(2-methylpropyl)-2-methylsulfonyl-1,3-benzothiazole has a molecular weight of 269.39 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylpropyl)-2-methylsulfonyl-1,3-benzothiazole is sourced from PubChem (CID 167214872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).