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

C13H24S — CID 139319188

IUPAC2,5-ditert-butyl-3-methyl-2,3-dihydrothiophene
SMILESCC1C=C(C(C)(C)C)SC1C(C)(C)C
InChIInChI=1S/C13H24S/c1-9-8-10(12(2,3)4)14-11(9)13(5,6)7/h8-9,11H,1-7H3
InChIKeyDLHBQRSLNNIHPQ-UHFFFAOYSA-N
MW212.40 g/mol
LogP4.71
Rot. Bonds

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

2,5-ditert-butyl-3-methyl-2,3-dihydrothiophene (PubChem CID 139319188) has the molecular formula C13H24S and a molecular weight of 212.40 g/mol. Its IUPAC name is 2,5-ditert-butyl-3-methyl-2,3-dihydrothiophene.

Molecular Properties

Compound Name2,5-ditert-butyl-3-methyl-2,3-dihydrothiophene
PubChem CID139319188
Molecular FormulaC13H24S
Molecular Weight212.40 g/mol
Exact Mass212.16
IUPAC Name2,5-ditert-butyl-3-methyl-2,3-dihydrothiophene
SMILESCC1C=C(C(C)(C)C)SC1C(C)(C)C
InChIInChI=1S/C13H24S/c1-9-8-10(12(2,3)4)14-11(9)13(5,6)7/h8-9,11H,1-7H3
InChIKeyDLHBQRSLNNIHPQ-UHFFFAOYSA-N
XLogP4.71
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.40
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,5-ditert-butyl-3-methyl-2,3-dihydrothiophene?
The IUPAC name of 2,5-ditert-butyl-3-methyl-2,3-dihydrothiophene (CID 139319188) is 2,5-ditert-butyl-3-methyl-2,3-dihydrothiophene.
What is the SMILES notation for 2,5-ditert-butyl-3-methyl-2,3-dihydrothiophene?
The canonical SMILES for 2,5-ditert-butyl-3-methyl-2,3-dihydrothiophene is CC1C=C(C(C)(C)C)SC1C(C)(C)C.
What is the InChIKey of 2,5-ditert-butyl-3-methyl-2,3-dihydrothiophene?
The InChIKey is DLHBQRSLNNIHPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24S/c1-9-8-10(12(2,3)4)14-11(9)13(5,6)7/h8-9,11H,1-7H3.
What are the key properties of 2,5-ditert-butyl-3-methyl-2,3-dihydrothiophene?
2,5-ditert-butyl-3-methyl-2,3-dihydrothiophene has a molecular weight of 212.40 g/mol, XLogP of 4.71, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-ditert-butyl-3-methyl-2,3-dihydrothiophene is sourced from PubChem (CID 139319188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).