2,3-ditert-butyl-4,5-dimethyl-2,3-dihydrothiophene 1-oxide

C14H26OS — CID 59908911

IUPAC2,3-ditert-butyl-4,5-dimethyl-2,3-dihydrothiophene 1-oxide
SMILESCC1=C(C)S(=O)C(C(C)(C)C)C1C(C)(C)C
InChIInChI=1S/C14H26OS/c1-9-10(2)16(15)12(14(6,7)8)11(9)13(3,4)5/h11-12H,1-8H3
InChIKeyGLLVTDMSNCDBFR-UHFFFAOYSA-N
MW242.43 g/mol
LogP4.12
Rot. Bonds

About 2,3-ditert-butyl-4,5-dimethyl-2,3-dihydrothiophene 1-oxide

2,3-ditert-butyl-4,5-dimethyl-2,3-dihydrothiophene 1-oxide (PubChem CID 59908911) has the molecular formula C14H26OS and a molecular weight of 242.43 g/mol. Its IUPAC name is 2,3-ditert-butyl-4,5-dimethyl-2,3-dihydrothiophene 1-oxide.

Molecular Properties

Compound Name2,3-ditert-butyl-4,5-dimethyl-2,3-dihydrothiophene 1-oxide
PubChem CID59908911
Molecular FormulaC14H26OS
Molecular Weight242.43 g/mol
Exact Mass242.17
IUPAC Name2,3-ditert-butyl-4,5-dimethyl-2,3-dihydrothiophene 1-oxide
SMILESCC1=C(C)S(=O)C(C(C)(C)C)C1C(C)(C)C
InChIInChI=1S/C14H26OS/c1-9-10(2)16(15)12(14(6,7)8)11(9)13(3,4)5/h11-12H,1-8H3
InChIKeyGLLVTDMSNCDBFR-UHFFFAOYSA-N
XLogP4.12
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.43
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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CID 59908870
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(2R)-2-tert-butylthiolane 1-oxide
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(3R)-2-tert-butyl-3-propan-2-ylcyclobutan-1-one
CID 89189878
4-tert-butylcyclohexan-1-one
CID 7392
4-tert-butyl-2-azabicyclo[3.1.0]hexan-3-one
CID 176748808
2-tert-butyl-1-oxo-1,3-thiazolidin-4-one
CID 20804964
CID 18293435
CID 18293435
2,16-ditert-butylheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosane-12,26-dione
CID 123885939
4-tert-butyl-5,5-dimethyl-4a,6,7,7a-tetrahydro-4H-cyclopenta[c]pyridine-1,3-dione
CID 123805396

Frequently Asked Questions

What is the IUPAC name of 2,3-ditert-butyl-4,5-dimethyl-2,3-dihydrothiophene 1-oxide?
The IUPAC name of 2,3-ditert-butyl-4,5-dimethyl-2,3-dihydrothiophene 1-oxide (CID 59908911) is 2,3-ditert-butyl-4,5-dimethyl-2,3-dihydrothiophene 1-oxide.
What is the SMILES notation for 2,3-ditert-butyl-4,5-dimethyl-2,3-dihydrothiophene 1-oxide?
The canonical SMILES for 2,3-ditert-butyl-4,5-dimethyl-2,3-dihydrothiophene 1-oxide is CC1=C(C)S(=O)C(C(C)(C)C)C1C(C)(C)C.
What is the InChIKey of 2,3-ditert-butyl-4,5-dimethyl-2,3-dihydrothiophene 1-oxide?
The InChIKey is GLLVTDMSNCDBFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26OS/c1-9-10(2)16(15)12(14(6,7)8)11(9)13(3,4)5/h11-12H,1-8H3.
What are the key properties of 2,3-ditert-butyl-4,5-dimethyl-2,3-dihydrothiophene 1-oxide?
2,3-ditert-butyl-4,5-dimethyl-2,3-dihydrothiophene 1-oxide has a molecular weight of 242.43 g/mol, XLogP of 4.12, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-ditert-butyl-4,5-dimethyl-2,3-dihydrothiophene 1-oxide is sourced from PubChem (CID 59908911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).