2-(2-ethylhexyl)-5-iodo-2,3-dihydrothiophene

C12H21IS — CID 175607315

IUPAC2-(2-ethylhexyl)-5-iodo-2,3-dihydrothiophene
SMILESCCCCC(CC)CC1CC=C(I)S1
InChIInChI=1S/C12H21IS/c1-3-5-6-10(4-2)9-11-7-8-12(13)14-11/h8,10-11H,3-7,9H2,1-2H3
InChIKeyMVMVPBCZWRGACY-UHFFFAOYSA-N
MW324.27 g/mol
LogP5.37
Rot. Bonds6

About 2-(2-ethylhexyl)-5-iodo-2,3-dihydrothiophene

2-(2-ethylhexyl)-5-iodo-2,3-dihydrothiophene (PubChem CID 175607315) has the molecular formula C12H21IS and a molecular weight of 324.27 g/mol. Its IUPAC name is 2-(2-ethylhexyl)-5-iodo-2,3-dihydrothiophene.

Molecular Properties

Compound Name2-(2-ethylhexyl)-5-iodo-2,3-dihydrothiophene
PubChem CID175607315
Molecular FormulaC12H21IS
Molecular Weight324.27 g/mol
Exact Mass324.04
IUPAC Name2-(2-ethylhexyl)-5-iodo-2,3-dihydrothiophene
SMILESCCCCC(CC)CC1CC=C(I)S1
InChIInChI=1S/C12H21IS/c1-3-5-6-10(4-2)9-11-7-8-12(13)14-11/h8,10-11H,3-7,9H2,1-2H3
InChIKeyMVMVPBCZWRGACY-UHFFFAOYSA-N
XLogP5.37
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.27
LogP ≤ 55.37
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

(E)-3-ethyl-1-iodo-1-methylsulfanylhept-1-ene
CID 12063455
3-Ethyl-2-propyl-2,3-dihydrothiophene
CID 53699979
2-Butyl-3-propyl-2,3-dihydrothiophene
CID 57001396
2,3-Dipropyl-2,3-dihydrothiophene
CID 57085985
2-(2-Ethylhexyl)-2,3-dihydrothiophene
CID 90968260
3-Hexyl-2-methyl-2,3-dihydrothiophene
CID 153071106
2-Butan-2-yl-3-butyl-2,3-dihydrothiophene
CID 167025926
5-Iodo-3,4-dimethyl-2-propan-2-yl-2,3-dihydrothiophene
CID 167073570
4-Methyl-2,3-dipropyl-2,3-dihydrothiophene
CID 168721735
2-Octan-3-yl-2,3-dihydrothiophene
CID 173608439
2-(5-Methylheptyl)-2,3-dihydrothiophene
CID 173648983
4-(2-Ethylhexyl)-2,3-dihydrothiophene
CID 174822260

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethylhexyl)-5-iodo-2,3-dihydrothiophene?
The IUPAC name of 2-(2-ethylhexyl)-5-iodo-2,3-dihydrothiophene (CID 175607315) is 2-(2-ethylhexyl)-5-iodo-2,3-dihydrothiophene.
What is the SMILES notation for 2-(2-ethylhexyl)-5-iodo-2,3-dihydrothiophene?
The canonical SMILES for 2-(2-ethylhexyl)-5-iodo-2,3-dihydrothiophene is CCCCC(CC)CC1CC=C(I)S1.
What is the InChIKey of 2-(2-ethylhexyl)-5-iodo-2,3-dihydrothiophene?
The InChIKey is MVMVPBCZWRGACY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21IS/c1-3-5-6-10(4-2)9-11-7-8-12(13)14-11/h8,10-11H,3-7,9H2,1-2H3.
What are the key properties of 2-(2-ethylhexyl)-5-iodo-2,3-dihydrothiophene?
2-(2-ethylhexyl)-5-iodo-2,3-dihydrothiophene has a molecular weight of 324.27 g/mol, XLogP of 5.37, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethylhexyl)-5-iodo-2,3-dihydrothiophene is sourced from PubChem (CID 175607315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).