4,5-ditert-butyl-2,3-dihydrothiophene 1,1-dioxide

C12H22O2S — CID 169298240

IUPAC4,5-ditert-butyl-2,3-dihydrothiophene 1,1-dioxide
SMILESCC(C)(C)C1=C(C(C)(C)C)S(=O)(=O)CC1
InChIInChI=1S/C12H22O2S/c1-11(2,3)9-7-8-15(13,14)10(9)12(4,5)6/h7-8H2,1-6H3
InChIKeyGKNHPAVMEOKRPO-UHFFFAOYSA-N
MW230.37 g/mol
LogP3.15
Rot. Bonds

About 4,5-ditert-butyl-2,3-dihydrothiophene 1,1-dioxide

4,5-ditert-butyl-2,3-dihydrothiophene 1,1-dioxide (PubChem CID 169298240) has the molecular formula C12H22O2S and a molecular weight of 230.37 g/mol. Its IUPAC name is 4,5-ditert-butyl-2,3-dihydrothiophene 1,1-dioxide.

Molecular Properties

Compound Name4,5-ditert-butyl-2,3-dihydrothiophene 1,1-dioxide
PubChem CID169298240
Molecular FormulaC12H22O2S
Molecular Weight230.37 g/mol
Exact Mass230.13
IUPAC Name4,5-ditert-butyl-2,3-dihydrothiophene 1,1-dioxide
SMILESCC(C)(C)C1=C(C(C)(C)C)S(=O)(=O)CC1
InChIInChI=1S/C12H22O2S/c1-11(2,3)9-7-8-15(13,14)10(9)12(4,5)6/h7-8H2,1-6H3
InChIKeyGKNHPAVMEOKRPO-UHFFFAOYSA-N
XLogP3.15
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.37
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,5-ditert-butyl-2,3-dihydrothiophene 1,1-dioxide?
The IUPAC name of 4,5-ditert-butyl-2,3-dihydrothiophene 1,1-dioxide (CID 169298240) is 4,5-ditert-butyl-2,3-dihydrothiophene 1,1-dioxide.
What is the SMILES notation for 4,5-ditert-butyl-2,3-dihydrothiophene 1,1-dioxide?
The canonical SMILES for 4,5-ditert-butyl-2,3-dihydrothiophene 1,1-dioxide is CC(C)(C)C1=C(C(C)(C)C)S(=O)(=O)CC1.
What is the InChIKey of 4,5-ditert-butyl-2,3-dihydrothiophene 1,1-dioxide?
The InChIKey is GKNHPAVMEOKRPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2S/c1-11(2,3)9-7-8-15(13,14)10(9)12(4,5)6/h7-8H2,1-6H3.
What are the key properties of 4,5-ditert-butyl-2,3-dihydrothiophene 1,1-dioxide?
4,5-ditert-butyl-2,3-dihydrothiophene 1,1-dioxide has a molecular weight of 230.37 g/mol, XLogP of 3.15, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-ditert-butyl-2,3-dihydrothiophene 1,1-dioxide is sourced from PubChem (CID 169298240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).