5-iodo-3,4-dimethyl-2-propan-2-yl-2,3-dihydrothiophene

C9H15IS — CID 167073570

IUPAC5-iodo-3,4-dimethyl-2-propan-2-yl-2,3-dihydrothiophene
SMILESCC1=C(I)SC(C(C)C)C1C
InChIInChI=1S/C9H15IS/c1-5(2)8-6(3)7(4)9(10)11-8/h5-6,8H,1-4H3
InChIKeyMNJDWZUNBCHVIP-UHFFFAOYSA-N
MW282.19 g/mol
LogP4.06
Rot. Bonds1

About 5-iodo-3,4-dimethyl-2-propan-2-yl-2,3-dihydrothiophene

5-iodo-3,4-dimethyl-2-propan-2-yl-2,3-dihydrothiophene (PubChem CID 167073570) has the molecular formula C9H15IS and a molecular weight of 282.19 g/mol. Its IUPAC name is 5-iodo-3,4-dimethyl-2-propan-2-yl-2,3-dihydrothiophene.

Molecular Properties

Compound Name5-iodo-3,4-dimethyl-2-propan-2-yl-2,3-dihydrothiophene
PubChem CID167073570
Molecular FormulaC9H15IS
Molecular Weight282.19 g/mol
Exact Mass281.99
IUPAC Name5-iodo-3,4-dimethyl-2-propan-2-yl-2,3-dihydrothiophene
SMILESCC1=C(I)SC(C(C)C)C1C
InChIInChI=1S/C9H15IS/c1-5(2)8-6(3)7(4)9(10)11-8/h5-6,8H,1-4H3
InChIKeyMNJDWZUNBCHVIP-UHFFFAOYSA-N
XLogP4.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.19
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-Tert-butyl-5-iodo-2-methyl-2,3-dihydrothiophene
CID 146392840
2-Iodo-4-methyl-3-propan-2-yl-2,3-dihydrothiophene
CID 167025718
5-Iodo-4-methyl-2-propan-2-yl-2,3-dihydrothiophene
CID 167073572
5-Iodo-2,3,4-trimethyl-2,3-dihydrothiophene
CID 167073950
2-Tert-butyl-5-iodo-3,4-dimethyl-2,3-dihydrothiophene
CID 174165764
2-(2-Ethylhexyl)-5-iodo-2,3-dihydrothiophene
CID 175607315

Frequently Asked Questions

What is the IUPAC name of 5-iodo-3,4-dimethyl-2-propan-2-yl-2,3-dihydrothiophene?
The IUPAC name of 5-iodo-3,4-dimethyl-2-propan-2-yl-2,3-dihydrothiophene (CID 167073570) is 5-iodo-3,4-dimethyl-2-propan-2-yl-2,3-dihydrothiophene.
What is the SMILES notation for 5-iodo-3,4-dimethyl-2-propan-2-yl-2,3-dihydrothiophene?
The canonical SMILES for 5-iodo-3,4-dimethyl-2-propan-2-yl-2,3-dihydrothiophene is CC1=C(I)SC(C(C)C)C1C.
What is the InChIKey of 5-iodo-3,4-dimethyl-2-propan-2-yl-2,3-dihydrothiophene?
The InChIKey is MNJDWZUNBCHVIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15IS/c1-5(2)8-6(3)7(4)9(10)11-8/h5-6,8H,1-4H3.
What are the key properties of 5-iodo-3,4-dimethyl-2-propan-2-yl-2,3-dihydrothiophene?
5-iodo-3,4-dimethyl-2-propan-2-yl-2,3-dihydrothiophene has a molecular weight of 282.19 g/mol, XLogP of 4.06, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-3,4-dimethyl-2-propan-2-yl-2,3-dihydrothiophene is sourced from PubChem (CID 167073570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).