tert-butyl 3-methylsulfonyl-1,2-thiazole-5-carboxylate

C9H13NO4S2 — CID 116688224

IUPACtert-butyl 3-methylsulfonyl-1,2-thiazole-5-carboxylate
SMILESCC(C)(C)OC(=O)c1cc(S(C)(=O)=O)ns1
InChIInChI=1S/C9H13NO4S2/c1-9(2,3)14-8(11)6-5-7(10-15-6)16(4,12)13/h5H,1-4H3
InChIKeyJJNBPBAXVWLOPR-UHFFFAOYSA-N
MW263.34 g/mol
LogP1.50
Rot. Bonds2

About tert-butyl 3-methylsulfonyl-1,2-thiazole-5-carboxylate

tert-butyl 3-methylsulfonyl-1,2-thiazole-5-carboxylate (PubChem CID 116688224) has the molecular formula C9H13NO4S2 and a molecular weight of 263.34 g/mol. Its IUPAC name is tert-butyl 3-methylsulfonyl-1,2-thiazole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-methylsulfonyl-1,2-thiazole-5-carboxylate
PubChem CID116688224
Molecular FormulaC9H13NO4S2
Molecular Weight263.34 g/mol
Exact Mass263.03
IUPAC Nametert-butyl 3-methylsulfonyl-1,2-thiazole-5-carboxylate
SMILESCC(C)(C)OC(=O)c1cc(S(C)(=O)=O)ns1
InChIInChI=1S/C9H13NO4S2/c1-9(2,3)14-8(11)6-5-7(10-15-6)16(4,12)13/h5H,1-4H3
InChIKeyJJNBPBAXVWLOPR-UHFFFAOYSA-N
XLogP1.50
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-methylsulfonyl-1,2-thiazole-5-carboxylate?
The IUPAC name of tert-butyl 3-methylsulfonyl-1,2-thiazole-5-carboxylate (CID 116688224) is tert-butyl 3-methylsulfonyl-1,2-thiazole-5-carboxylate.
What is the SMILES notation for tert-butyl 3-methylsulfonyl-1,2-thiazole-5-carboxylate?
The canonical SMILES for tert-butyl 3-methylsulfonyl-1,2-thiazole-5-carboxylate is CC(C)(C)OC(=O)c1cc(S(C)(=O)=O)ns1.
What is the InChIKey of tert-butyl 3-methylsulfonyl-1,2-thiazole-5-carboxylate?
The InChIKey is JJNBPBAXVWLOPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO4S2/c1-9(2,3)14-8(11)6-5-7(10-15-6)16(4,12)13/h5H,1-4H3.
What are the key properties of tert-butyl 3-methylsulfonyl-1,2-thiazole-5-carboxylate?
tert-butyl 3-methylsulfonyl-1,2-thiazole-5-carboxylate has a molecular weight of 263.34 g/mol, XLogP of 1.50, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-methylsulfonyl-1,2-thiazole-5-carboxylate is sourced from PubChem (CID 116688224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).