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

C15H28S — CID 59616926

IUPAC3,5-ditert-butyl-4-propan-2-yl-2,3-dihydrothiophene
SMILESCC(C)C1=C(C(C)(C)C)SCC1C(C)(C)C
InChIInChI=1S/C15H28S/c1-10(2)12-11(14(3,4)5)9-16-13(12)15(6,7)8/h10-11H,9H2,1-8H3
InChIKeyOSXVSNPFXICCIV-UHFFFAOYSA-N
MW240.46 g/mol
LogP5.35
Rot. Bonds1

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

3,5-ditert-butyl-4-propan-2-yl-2,3-dihydrothiophene (PubChem CID 59616926) has the molecular formula C15H28S and a molecular weight of 240.46 g/mol. Its IUPAC name is 3,5-ditert-butyl-4-propan-2-yl-2,3-dihydrothiophene.

Molecular Properties

Compound Name3,5-ditert-butyl-4-propan-2-yl-2,3-dihydrothiophene
PubChem CID59616926
Molecular FormulaC15H28S
Molecular Weight240.46 g/mol
Exact Mass240.19
IUPAC Name3,5-ditert-butyl-4-propan-2-yl-2,3-dihydrothiophene
SMILESCC(C)C1=C(C(C)(C)C)SCC1C(C)(C)C
InChIInChI=1S/C15H28S/c1-10(2)12-11(14(3,4)5)9-16-13(12)15(6,7)8/h10-11H,9H2,1-8H3
InChIKeyOSXVSNPFXICCIV-UHFFFAOYSA-N
XLogP5.35
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500240.46
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,5-ditert-butyl-4-propan-2-yl-2,3-dihydrothiophene?
The IUPAC name of 3,5-ditert-butyl-4-propan-2-yl-2,3-dihydrothiophene (CID 59616926) is 3,5-ditert-butyl-4-propan-2-yl-2,3-dihydrothiophene.
What is the SMILES notation for 3,5-ditert-butyl-4-propan-2-yl-2,3-dihydrothiophene?
The canonical SMILES for 3,5-ditert-butyl-4-propan-2-yl-2,3-dihydrothiophene is CC(C)C1=C(C(C)(C)C)SCC1C(C)(C)C.
What is the InChIKey of 3,5-ditert-butyl-4-propan-2-yl-2,3-dihydrothiophene?
The InChIKey is OSXVSNPFXICCIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28S/c1-10(2)12-11(14(3,4)5)9-16-13(12)15(6,7)8/h10-11H,9H2,1-8H3.
What are the key properties of 3,5-ditert-butyl-4-propan-2-yl-2,3-dihydrothiophene?
3,5-ditert-butyl-4-propan-2-yl-2,3-dihydrothiophene has a molecular weight of 240.46 g/mol, XLogP of 5.35, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-ditert-butyl-4-propan-2-yl-2,3-dihydrothiophene is sourced from PubChem (CID 59616926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).