2,4-diethyl-3-(2-methylbutan-2-yl)-2,5-dihydrothiophene

C13H24S — CID 137410685

IUPAC2,4-diethyl-3-(2-methylbutan-2-yl)-2,5-dihydrothiophene
SMILESCCC1=C(C(C)(C)CC)C(CC)SC1
InChIInChI=1S/C13H24S/c1-6-10-9-14-11(7-2)12(10)13(4,5)8-3/h11H,6-9H2,1-5H3
InChIKeyJIBXWQJPKZMJCK-UHFFFAOYSA-N
MW212.40 g/mol
LogP4.65
Rot. Bonds4

About 2,4-diethyl-3-(2-methylbutan-2-yl)-2,5-dihydrothiophene

2,4-diethyl-3-(2-methylbutan-2-yl)-2,5-dihydrothiophene (PubChem CID 137410685) has the molecular formula C13H24S and a molecular weight of 212.40 g/mol. Its IUPAC name is 2,4-diethyl-3-(2-methylbutan-2-yl)-2,5-dihydrothiophene.

Molecular Properties

Compound Name2,4-diethyl-3-(2-methylbutan-2-yl)-2,5-dihydrothiophene
PubChem CID137410685
Molecular FormulaC13H24S
Molecular Weight212.40 g/mol
Exact Mass212.16
IUPAC Name2,4-diethyl-3-(2-methylbutan-2-yl)-2,5-dihydrothiophene
SMILESCCC1=C(C(C)(C)CC)C(CC)SC1
InChIInChI=1S/C13H24S/c1-6-10-9-14-11(7-2)12(10)13(4,5)8-3/h11H,6-9H2,1-5H3
InChIKeyJIBXWQJPKZMJCK-UHFFFAOYSA-N
XLogP4.65
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.40
LogP ≤ 54.65
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 2,4-diethyl-3-(2-methylbutan-2-yl)-2,5-dihydrothiophene?
The IUPAC name of 2,4-diethyl-3-(2-methylbutan-2-yl)-2,5-dihydrothiophene (CID 137410685) is 2,4-diethyl-3-(2-methylbutan-2-yl)-2,5-dihydrothiophene.
What is the SMILES notation for 2,4-diethyl-3-(2-methylbutan-2-yl)-2,5-dihydrothiophene?
The canonical SMILES for 2,4-diethyl-3-(2-methylbutan-2-yl)-2,5-dihydrothiophene is CCC1=C(C(C)(C)CC)C(CC)SC1.
What is the InChIKey of 2,4-diethyl-3-(2-methylbutan-2-yl)-2,5-dihydrothiophene?
The InChIKey is JIBXWQJPKZMJCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24S/c1-6-10-9-14-11(7-2)12(10)13(4,5)8-3/h11H,6-9H2,1-5H3.
What are the key properties of 2,4-diethyl-3-(2-methylbutan-2-yl)-2,5-dihydrothiophene?
2,4-diethyl-3-(2-methylbutan-2-yl)-2,5-dihydrothiophene has a molecular weight of 212.40 g/mol, XLogP of 4.65, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diethyl-3-(2-methylbutan-2-yl)-2,5-dihydrothiophene is sourced from PubChem (CID 137410685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).