2-(3,3-dimethylbutyl)-5-(methylsulfonylmethyl)-1,3-thiazole

C11H19NO2S2 — CID 59238412

IUPAC2-(3,3-dimethylbutyl)-5-(methylsulfonylmethyl)-1,3-thiazole
SMILESCC(C)(C)CCc1ncc(CS(C)(=O)=O)s1
InChIInChI=1S/C11H19NO2S2/c1-11(2,3)6-5-10-12-7-9(15-10)8-16(4,13)14/h7H,5-6,8H2,1-4H3
InChIKeyVTDHHQJXFJDITK-UHFFFAOYSA-N
MW261.41 g/mol
LogP2.67
Rot. Bonds4

About 2-(3,3-dimethylbutyl)-5-(methylsulfonylmethyl)-1,3-thiazole

2-(3,3-dimethylbutyl)-5-(methylsulfonylmethyl)-1,3-thiazole (PubChem CID 59238412) has the molecular formula C11H19NO2S2 and a molecular weight of 261.41 g/mol. Its IUPAC name is 2-(3,3-dimethylbutyl)-5-(methylsulfonylmethyl)-1,3-thiazole.

Molecular Properties

Compound Name2-(3,3-dimethylbutyl)-5-(methylsulfonylmethyl)-1,3-thiazole
PubChem CID59238412
Molecular FormulaC11H19NO2S2
Molecular Weight261.41 g/mol
Exact Mass261.09
IUPAC Name2-(3,3-dimethylbutyl)-5-(methylsulfonylmethyl)-1,3-thiazole
SMILESCC(C)(C)CCc1ncc(CS(C)(=O)=O)s1
InChIInChI=1S/C11H19NO2S2/c1-11(2,3)6-5-10-12-7-9(15-10)8-16(4,13)14/h7H,5-6,8H2,1-4H3
InChIKeyVTDHHQJXFJDITK-UHFFFAOYSA-N
XLogP2.67
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.41
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethylbutyl)-5-(methylsulfonylmethyl)-1,3-thiazole?
The IUPAC name of 2-(3,3-dimethylbutyl)-5-(methylsulfonylmethyl)-1,3-thiazole (CID 59238412) is 2-(3,3-dimethylbutyl)-5-(methylsulfonylmethyl)-1,3-thiazole.
What is the SMILES notation for 2-(3,3-dimethylbutyl)-5-(methylsulfonylmethyl)-1,3-thiazole?
The canonical SMILES for 2-(3,3-dimethylbutyl)-5-(methylsulfonylmethyl)-1,3-thiazole is CC(C)(C)CCc1ncc(CS(C)(=O)=O)s1.
What is the InChIKey of 2-(3,3-dimethylbutyl)-5-(methylsulfonylmethyl)-1,3-thiazole?
The InChIKey is VTDHHQJXFJDITK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO2S2/c1-11(2,3)6-5-10-12-7-9(15-10)8-16(4,13)14/h7H,5-6,8H2,1-4H3.
What are the key properties of 2-(3,3-dimethylbutyl)-5-(methylsulfonylmethyl)-1,3-thiazole?
2-(3,3-dimethylbutyl)-5-(methylsulfonylmethyl)-1,3-thiazole has a molecular weight of 261.41 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethylbutyl)-5-(methylsulfonylmethyl)-1,3-thiazole is sourced from PubChem (CID 59238412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).