2-butan-2-yl-5-methylsulfonyl-1,3-thiazole

C8H13NO2S2 — CID 167132282

IUPAC2-butan-2-yl-5-methylsulfonyl-1,3-thiazole
SMILESCCC(C)c1ncc(S(C)(=O)=O)s1
InChIInChI=1S/C8H13NO2S2/c1-4-6(2)8-9-5-7(12-8)13(3,10)11/h5-6H,4H2,1-3H3
InChIKeyINPPOGOZQWSKIO-UHFFFAOYSA-N
MW219.33 g/mol
LogP2.06
Rot. Bonds3

About 2-butan-2-yl-5-methylsulfonyl-1,3-thiazole

2-butan-2-yl-5-methylsulfonyl-1,3-thiazole (PubChem CID 167132282) has the molecular formula C8H13NO2S2 and a molecular weight of 219.33 g/mol. Its IUPAC name is 2-butan-2-yl-5-methylsulfonyl-1,3-thiazole.

Molecular Properties

Compound Name2-butan-2-yl-5-methylsulfonyl-1,3-thiazole
PubChem CID167132282
Molecular FormulaC8H13NO2S2
Molecular Weight219.33 g/mol
Exact Mass219.04
IUPAC Name2-butan-2-yl-5-methylsulfonyl-1,3-thiazole
SMILESCCC(C)c1ncc(S(C)(=O)=O)s1
InChIInChI=1S/C8H13NO2S2/c1-4-6(2)8-9-5-7(12-8)13(3,10)11/h5-6H,4H2,1-3H3
InChIKeyINPPOGOZQWSKIO-UHFFFAOYSA-N
XLogP2.06
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yl-5-methylsulfonyl-1,3-thiazole?
The IUPAC name of 2-butan-2-yl-5-methylsulfonyl-1,3-thiazole (CID 167132282) is 2-butan-2-yl-5-methylsulfonyl-1,3-thiazole.
What is the SMILES notation for 2-butan-2-yl-5-methylsulfonyl-1,3-thiazole?
The canonical SMILES for 2-butan-2-yl-5-methylsulfonyl-1,3-thiazole is CCC(C)c1ncc(S(C)(=O)=O)s1.
What is the InChIKey of 2-butan-2-yl-5-methylsulfonyl-1,3-thiazole?
The InChIKey is INPPOGOZQWSKIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO2S2/c1-4-6(2)8-9-5-7(12-8)13(3,10)11/h5-6H,4H2,1-3H3.
What are the key properties of 2-butan-2-yl-5-methylsulfonyl-1,3-thiazole?
2-butan-2-yl-5-methylsulfonyl-1,3-thiazole has a molecular weight of 219.33 g/mol, XLogP of 2.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yl-5-methylsulfonyl-1,3-thiazole is sourced from PubChem (CID 167132282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).