2,3-ditert-butylthiophene 1,1-dioxide

C12H20O2S — CID 546499

IUPAC2,3-ditert-butylthiophene 1,1-dioxide
SMILESCC(C)(C)C1=C(C(C)(C)C)S(=O)(=O)C=C1
InChIInChI=1S/C12H20O2S/c1-11(2,3)9-7-8-15(13,14)10(9)12(4,5)6/h7-8H,1-6H3
InChIKeyYRWOBTYAFQNRPN-UHFFFAOYSA-N
MW228.36 g/mol
LogP3.27
Rot. Bonds

About 2,3-ditert-butylthiophene 1,1-dioxide

2,3-ditert-butylthiophene 1,1-dioxide (PubChem CID 546499) has the molecular formula C12H20O2S and a molecular weight of 228.36 g/mol. Its IUPAC name is 2,3-ditert-butylthiophene 1,1-dioxide.

Molecular Properties

Compound Name2,3-ditert-butylthiophene 1,1-dioxide
PubChem CID546499
Molecular FormulaC12H20O2S
Molecular Weight228.36 g/mol
Exact Mass228.12
IUPAC Name2,3-ditert-butylthiophene 1,1-dioxide
SMILESCC(C)(C)C1=C(C(C)(C)C)S(=O)(=O)C=C1
InChIInChI=1S/C12H20O2S/c1-11(2,3)9-7-8-15(13,14)10(9)12(4,5)6/h7-8H,1-6H3
InChIKeyYRWOBTYAFQNRPN-UHFFFAOYSA-N
XLogP3.27
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.36
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,3-ditert-butylthiophene 1,1-dioxide?
The IUPAC name of 2,3-ditert-butylthiophene 1,1-dioxide (CID 546499) is 2,3-ditert-butylthiophene 1,1-dioxide.
What is the SMILES notation for 2,3-ditert-butylthiophene 1,1-dioxide?
The canonical SMILES for 2,3-ditert-butylthiophene 1,1-dioxide is CC(C)(C)C1=C(C(C)(C)C)S(=O)(=O)C=C1.
What is the InChIKey of 2,3-ditert-butylthiophene 1,1-dioxide?
The InChIKey is YRWOBTYAFQNRPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2S/c1-11(2,3)9-7-8-15(13,14)10(9)12(4,5)6/h7-8H,1-6H3.
What are the key properties of 2,3-ditert-butylthiophene 1,1-dioxide?
2,3-ditert-butylthiophene 1,1-dioxide has a molecular weight of 228.36 g/mol, XLogP of 3.27, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-ditert-butylthiophene 1,1-dioxide is sourced from PubChem (CID 546499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).