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

C12H22S — CID 58778260

IUPAC3,4-ditert-butyl-2,5-dihydrothiophene
SMILESCC(C)(C)C1=C(C(C)(C)C)CSC1
InChIInChI=1S/C12H22S/c1-11(2,3)9-7-13-8-10(9)12(4,5)6/h7-8H2,1-6H3
InChIKeyKJIOVOVLIDZIPA-UHFFFAOYSA-N
MW198.37 g/mol
LogP4.12
Rot. Bonds

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

3,4-ditert-butyl-2,5-dihydrothiophene (PubChem CID 58778260) has the molecular formula C12H22S and a molecular weight of 198.37 g/mol. Its IUPAC name is 3,4-ditert-butyl-2,5-dihydrothiophene.

Molecular Properties

Compound Name3,4-ditert-butyl-2,5-dihydrothiophene
PubChem CID58778260
Molecular FormulaC12H22S
Molecular Weight198.37 g/mol
Exact Mass198.14
IUPAC Name3,4-ditert-butyl-2,5-dihydrothiophene
SMILESCC(C)(C)C1=C(C(C)(C)C)CSC1
InChIInChI=1S/C12H22S/c1-11(2,3)9-7-13-8-10(9)12(4,5)6/h7-8H2,1-6H3
InChIKeyKJIOVOVLIDZIPA-UHFFFAOYSA-N
XLogP4.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.37
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4-ditert-butyl-2,5-dihydrothiophene?
The IUPAC name of 3,4-ditert-butyl-2,5-dihydrothiophene (CID 58778260) is 3,4-ditert-butyl-2,5-dihydrothiophene.
What is the SMILES notation for 3,4-ditert-butyl-2,5-dihydrothiophene?
The canonical SMILES for 3,4-ditert-butyl-2,5-dihydrothiophene is CC(C)(C)C1=C(C(C)(C)C)CSC1.
What is the InChIKey of 3,4-ditert-butyl-2,5-dihydrothiophene?
The InChIKey is KJIOVOVLIDZIPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22S/c1-11(2,3)9-7-13-8-10(9)12(4,5)6/h7-8H2,1-6H3.
What are the key properties of 3,4-ditert-butyl-2,5-dihydrothiophene?
3,4-ditert-butyl-2,5-dihydrothiophene has a molecular weight of 198.37 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 3,4-ditert-butyl-2,5-dihydrothiophene is sourced from PubChem (CID 58778260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).