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

C12H22S — CID 172515374

IUPAC3,5-ditert-butyl-2,3-dihydrothiophene
SMILESCC(C)(C)C1=CC(C(C)(C)C)CS1
InChIInChI=1S/C12H22S/c1-11(2,3)9-7-10(13-8-9)12(4,5)6/h7,9H,8H2,1-6H3
InChIKeyZNBDUUBVRYEPEI-UHFFFAOYSA-N
MW198.37 g/mol
LogP4.33
Rot. Bonds

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

3,5-ditert-butyl-2,3-dihydrothiophene (PubChem CID 172515374) has the molecular formula C12H22S and a molecular weight of 198.37 g/mol. Its IUPAC name is 3,5-ditert-butyl-2,3-dihydrothiophene.

Molecular Properties

Compound Name3,5-ditert-butyl-2,3-dihydrothiophene
PubChem CID172515374
Molecular FormulaC12H22S
Molecular Weight198.37 g/mol
Exact Mass198.14
IUPAC Name3,5-ditert-butyl-2,3-dihydrothiophene
SMILESCC(C)(C)C1=CC(C(C)(C)C)CS1
InChIInChI=1S/C12H22S/c1-11(2,3)9-7-10(13-8-9)12(4,5)6/h7,9H,8H2,1-6H3
InChIKeyZNBDUUBVRYEPEI-UHFFFAOYSA-N
XLogP4.33
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 ≤ 54.33
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-2,3-dihydrothiophene?
The IUPAC name of 3,5-ditert-butyl-2,3-dihydrothiophene (CID 172515374) is 3,5-ditert-butyl-2,3-dihydrothiophene.
What is the SMILES notation for 3,5-ditert-butyl-2,3-dihydrothiophene?
The canonical SMILES for 3,5-ditert-butyl-2,3-dihydrothiophene is CC(C)(C)C1=CC(C(C)(C)C)CS1.
What is the InChIKey of 3,5-ditert-butyl-2,3-dihydrothiophene?
The InChIKey is ZNBDUUBVRYEPEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22S/c1-11(2,3)9-7-10(13-8-9)12(4,5)6/h7,9H,8H2,1-6H3.
What are the key properties of 3,5-ditert-butyl-2,3-dihydrothiophene?
3,5-ditert-butyl-2,3-dihydrothiophene has a molecular weight of 198.37 g/mol, XLogP of 4.33, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-ditert-butyl-2,3-dihydrothiophene is sourced from PubChem (CID 172515374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).