4-tert-butyl-2,3-diethyl-2,5-dihydrothiophene

C12H22S — CID 68575317

IUPAC4-tert-butyl-2,3-diethyl-2,5-dihydrothiophene
SMILESCCC1=C(C(C)(C)C)CSC1CC
InChIInChI=1S/C12H22S/c1-6-9-10(12(3,4)5)8-13-11(9)7-2/h11H,6-8H2,1-5H3
InChIKeyFUIDGSQPKAJSAA-UHFFFAOYSA-N
MW198.37 g/mol
LogP4.26
Rot. Bonds2

About 4-tert-butyl-2,3-diethyl-2,5-dihydrothiophene

4-tert-butyl-2,3-diethyl-2,5-dihydrothiophene (PubChem CID 68575317) has the molecular formula C12H22S and a molecular weight of 198.37 g/mol. Its IUPAC name is 4-tert-butyl-2,3-diethyl-2,5-dihydrothiophene.

Molecular Properties

Compound Name4-tert-butyl-2,3-diethyl-2,5-dihydrothiophene
PubChem CID68575317
Molecular FormulaC12H22S
Molecular Weight198.37 g/mol
Exact Mass198.14
IUPAC Name4-tert-butyl-2,3-diethyl-2,5-dihydrothiophene
SMILESCCC1=C(C(C)(C)C)CSC1CC
InChIInChI=1S/C12H22S/c1-6-9-10(12(3,4)5)8-13-11(9)7-2/h11H,6-8H2,1-5H3
InChIKeyFUIDGSQPKAJSAA-UHFFFAOYSA-N
XLogP4.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.37
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2,3-diethyl-2,5-dihydrothiophene?
The IUPAC name of 4-tert-butyl-2,3-diethyl-2,5-dihydrothiophene (CID 68575317) is 4-tert-butyl-2,3-diethyl-2,5-dihydrothiophene.
What is the SMILES notation for 4-tert-butyl-2,3-diethyl-2,5-dihydrothiophene?
The canonical SMILES for 4-tert-butyl-2,3-diethyl-2,5-dihydrothiophene is CCC1=C(C(C)(C)C)CSC1CC.
What is the InChIKey of 4-tert-butyl-2,3-diethyl-2,5-dihydrothiophene?
The InChIKey is FUIDGSQPKAJSAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22S/c1-6-9-10(12(3,4)5)8-13-11(9)7-2/h11H,6-8H2,1-5H3.
What are the key properties of 4-tert-butyl-2,3-diethyl-2,5-dihydrothiophene?
4-tert-butyl-2,3-diethyl-2,5-dihydrothiophene has a molecular weight of 198.37 g/mol, XLogP of 4.26, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2,3-diethyl-2,5-dihydrothiophene is sourced from PubChem (CID 68575317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).