4-tert-butyl-5-iodo-2-methyl-2,3-dihydrothiophene

C9H15IS — CID 146392840

IUPAC4-tert-butyl-5-iodo-2-methyl-2,3-dihydrothiophene
SMILESCC1CC(C(C)(C)C)=C(I)S1
InChIInChI=1S/C9H15IS/c1-6-5-7(8(10)11-6)9(2,3)4/h6H,5H2,1-4H3
InChIKeyMNEPRDATBAUONA-UHFFFAOYSA-N
MW282.19 g/mol
LogP4.20
Rot. Bonds

About 4-tert-butyl-5-iodo-2-methyl-2,3-dihydrothiophene

4-tert-butyl-5-iodo-2-methyl-2,3-dihydrothiophene (PubChem CID 146392840) has the molecular formula C9H15IS and a molecular weight of 282.19 g/mol. Its IUPAC name is 4-tert-butyl-5-iodo-2-methyl-2,3-dihydrothiophene.

Molecular Properties

Compound Name4-tert-butyl-5-iodo-2-methyl-2,3-dihydrothiophene
PubChem CID146392840
Molecular FormulaC9H15IS
Molecular Weight282.19 g/mol
Exact Mass281.99
IUPAC Name4-tert-butyl-5-iodo-2-methyl-2,3-dihydrothiophene
SMILESCC1CC(C(C)(C)C)=C(I)S1
InChIInChI=1S/C9H15IS/c1-6-5-7(8(10)11-6)9(2,3)4/h6H,5H2,1-4H3
InChIKeyMNEPRDATBAUONA-UHFFFAOYSA-N
XLogP4.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.19
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-5-iodo-2-methyl-2,3-dihydrothiophene?
The IUPAC name of 4-tert-butyl-5-iodo-2-methyl-2,3-dihydrothiophene (CID 146392840) is 4-tert-butyl-5-iodo-2-methyl-2,3-dihydrothiophene.
What is the SMILES notation for 4-tert-butyl-5-iodo-2-methyl-2,3-dihydrothiophene?
The canonical SMILES for 4-tert-butyl-5-iodo-2-methyl-2,3-dihydrothiophene is CC1CC(C(C)(C)C)=C(I)S1.
What is the InChIKey of 4-tert-butyl-5-iodo-2-methyl-2,3-dihydrothiophene?
The InChIKey is MNEPRDATBAUONA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15IS/c1-6-5-7(8(10)11-6)9(2,3)4/h6H,5H2,1-4H3.
What are the key properties of 4-tert-butyl-5-iodo-2-methyl-2,3-dihydrothiophene?
4-tert-butyl-5-iodo-2-methyl-2,3-dihydrothiophene has a molecular weight of 282.19 g/mol, XLogP of 4.20, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-5-iodo-2-methyl-2,3-dihydrothiophene is sourced from PubChem (CID 146392840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).