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

C15H28S — CID 59616755

IUPAC2,4-ditert-butyl-3-propan-2-yl-2,5-dihydrothiophene
SMILESCC(C)C1=C(C(C)(C)C)CSC1C(C)(C)C
InChIInChI=1S/C15H28S/c1-10(2)12-11(14(3,4)5)9-16-13(12)15(6,7)8/h10,13H,9H2,1-8H3
InChIKeyFUPCLKHJUXXCPI-UHFFFAOYSA-N
MW240.46 g/mol
LogP5.15
Rot. Bonds1

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

2,4-ditert-butyl-3-propan-2-yl-2,5-dihydrothiophene (PubChem CID 59616755) has the molecular formula C15H28S and a molecular weight of 240.46 g/mol. Its IUPAC name is 2,4-ditert-butyl-3-propan-2-yl-2,5-dihydrothiophene.

Molecular Properties

Compound Name2,4-ditert-butyl-3-propan-2-yl-2,5-dihydrothiophene
PubChem CID59616755
Molecular FormulaC15H28S
Molecular Weight240.46 g/mol
Exact Mass240.19
IUPAC Name2,4-ditert-butyl-3-propan-2-yl-2,5-dihydrothiophene
SMILESCC(C)C1=C(C(C)(C)C)CSC1C(C)(C)C
InChIInChI=1S/C15H28S/c1-10(2)12-11(14(3,4)5)9-16-13(12)15(6,7)8/h10,13H,9H2,1-8H3
InChIKeyFUPCLKHJUXXCPI-UHFFFAOYSA-N
XLogP5.15
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 ≤ 55.15
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

5-Methyl-4-propan-2-yl-2,3-dihydrothiophene
CID 13360337
Tetramethyl(2-methylthioethyl)cyclopentadiene
CID 15769687
2,3,4-Trimethyl-6-methylsulfanyl-6-propan-2-yl-2,5-dihydrothiopyran
CID 134988798
4-Tert-butyl-2,2-dimethyl-3-(2-methylpropyl)thiete
CID 85726922
3,3,5,6-Tetramethyl-2,4-dihydrothiopyran
CID 18339223
5,5-dimethyl-4-propyl-2H-thiophene
CID 54280879
4,5-Ditert-butyl-2,3-dihydrothiophene
CID 57531853
4,5-Di(propan-2-yl)-2,3-dihydrothiophene
CID 57632396
5,6-di(propan-2-yl)-3,4-dihydro-2H-thiopyran
CID 57632410
3,4-Ditert-butyl-2,5-dihydrothiophene
CID 58778260
4,5-ditert-butyl-3,6-dihydro-2H-thiopyran
CID 58778261
5-Tert-butyl-6-(3,3-dimethylbutyl)-2,3-dihydro-1,4-dithiine
CID 59158693

Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-3-propan-2-yl-2,5-dihydrothiophene?
The IUPAC name of 2,4-ditert-butyl-3-propan-2-yl-2,5-dihydrothiophene (CID 59616755) is 2,4-ditert-butyl-3-propan-2-yl-2,5-dihydrothiophene.
What is the SMILES notation for 2,4-ditert-butyl-3-propan-2-yl-2,5-dihydrothiophene?
The canonical SMILES for 2,4-ditert-butyl-3-propan-2-yl-2,5-dihydrothiophene is CC(C)C1=C(C(C)(C)C)CSC1C(C)(C)C.
What is the InChIKey of 2,4-ditert-butyl-3-propan-2-yl-2,5-dihydrothiophene?
The InChIKey is FUPCLKHJUXXCPI-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/h10,13H,9H2,1-8H3.
What are the key properties of 2,4-ditert-butyl-3-propan-2-yl-2,5-dihydrothiophene?
2,4-ditert-butyl-3-propan-2-yl-2,5-dihydrothiophene has a molecular weight of 240.46 g/mol, XLogP of 5.15, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-ditert-butyl-3-propan-2-yl-2,5-dihydrothiophene is sourced from PubChem (CID 59616755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).