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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Related Compounds

Tetramethyl(2-methylthioethyl)cyclopentadiene
CID 15769687
3,3,5,6-Tetramethyl-2,4-dihydrothiopyran
CID 18339223
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
(3S)-2,3,4,5-tetramethyl-2,3-dihydrothiophene
CID 58531331
3,4-ditert-butyl-3,6-dihydro-2H-thiopyran
CID 58778252
3,4-Ditert-butyl-2,3-dihydrothiophene
CID 58778257
2,4-Ditert-butyl-3-propan-2-yl-2,5-dihydrothiophene
CID 59616755
2,3-Ditert-butyl-4,5-dimethyl-1-methylidene-2,3-dihydrothiophene
CID 59908876
2,3-Ditert-butyl-4,5-dimethyl-2,3-dihydrothiophene 1-oxide
CID 59908911
2,3,4,5,6-pentamethyl-3,4-dihydro-2H-thiopyran
CID 59945016

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).