2,5-ditert-butyl-2,5-dihydrothiophene 1-oxide

C12H22OS — CID 134994301

IUPAC2,5-ditert-butyl-2,5-dihydrothiophene 1-oxide
SMILESCC(C)(C)C1C=CC(C(C)(C)C)S1=O
InChIInChI=1S/C12H22OS/c1-11(2,3)9-7-8-10(14(9)13)12(4,5)6/h7-10H,1-6H3
InChIKeyMFDMEIPWLANAOB-UHFFFAOYSA-N
MW214.37 g/mol
LogP3.13
Rot. Bonds

About 2,5-ditert-butyl-2,5-dihydrothiophene 1-oxide

2,5-ditert-butyl-2,5-dihydrothiophene 1-oxide (PubChem CID 134994301) has the molecular formula C12H22OS and a molecular weight of 214.37 g/mol. Its IUPAC name is 2,5-ditert-butyl-2,5-dihydrothiophene 1-oxide.

Molecular Properties

Compound Name2,5-ditert-butyl-2,5-dihydrothiophene 1-oxide
PubChem CID134994301
Molecular FormulaC12H22OS
Molecular Weight214.37 g/mol
Exact Mass214.14
IUPAC Name2,5-ditert-butyl-2,5-dihydrothiophene 1-oxide
SMILESCC(C)(C)C1C=CC(C(C)(C)C)S1=O
InChIInChI=1S/C12H22OS/c1-11(2,3)9-7-8-10(14(9)13)12(4,5)6/h7-10H,1-6H3
InChIKeyMFDMEIPWLANAOB-UHFFFAOYSA-N
XLogP3.13
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.37
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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1-Ethylthio-5,5-dimethyl-2-hexene
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3-(4-Methylpent-3-enyl)-2,5-dihydrothiophene 1-oxide
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CID 71423925
5-methyl-5-(3-methylbut-2-enyl)-2H-thiophene 1,1-dioxide
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3,4-Ditert-butyl-2,5-dihydrothiophene 1-oxide
CID 58778251
(Z)-7-tert-butylsulfinyl-2,2-dimethylhept-3-ene
CID 58798533
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2,3-Ditert-butylthiophene 1-oxide
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Frequently Asked Questions

What is the IUPAC name of 2,5-ditert-butyl-2,5-dihydrothiophene 1-oxide?
The IUPAC name of 2,5-ditert-butyl-2,5-dihydrothiophene 1-oxide (CID 134994301) is 2,5-ditert-butyl-2,5-dihydrothiophene 1-oxide.
What is the SMILES notation for 2,5-ditert-butyl-2,5-dihydrothiophene 1-oxide?
The canonical SMILES for 2,5-ditert-butyl-2,5-dihydrothiophene 1-oxide is CC(C)(C)C1C=CC(C(C)(C)C)S1=O.
What is the InChIKey of 2,5-ditert-butyl-2,5-dihydrothiophene 1-oxide?
The InChIKey is MFDMEIPWLANAOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22OS/c1-11(2,3)9-7-8-10(14(9)13)12(4,5)6/h7-10H,1-6H3.
What are the key properties of 2,5-ditert-butyl-2,5-dihydrothiophene 1-oxide?
2,5-ditert-butyl-2,5-dihydrothiophene 1-oxide has a molecular weight of 214.37 g/mol, XLogP of 3.13, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-ditert-butyl-2,5-dihydrothiophene 1-oxide is sourced from PubChem (CID 134994301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).