2-iodo-4-methyl-3-propan-2-yl-2,3-dihydrothiophene

C8H13IS — CID 167025718

IUPAC2-iodo-4-methyl-3-propan-2-yl-2,3-dihydrothiophene
SMILESCC1=CSC(I)C1C(C)C
InChIInChI=1S/C8H13IS/c1-5(2)7-6(3)4-10-8(7)9/h4-5,7-8H,1-3H3
InChIKeyVYMNJVADOPFDJE-UHFFFAOYSA-N
MW268.16 g/mol
LogP3.67
Rot. Bonds1

About 2-iodo-4-methyl-3-propan-2-yl-2,3-dihydrothiophene

2-iodo-4-methyl-3-propan-2-yl-2,3-dihydrothiophene (PubChem CID 167025718) has the molecular formula C8H13IS and a molecular weight of 268.16 g/mol. Its IUPAC name is 2-iodo-4-methyl-3-propan-2-yl-2,3-dihydrothiophene.

Molecular Properties

Compound Name2-iodo-4-methyl-3-propan-2-yl-2,3-dihydrothiophene
PubChem CID167025718
Molecular FormulaC8H13IS
Molecular Weight268.16 g/mol
Exact Mass267.98
IUPAC Name2-iodo-4-methyl-3-propan-2-yl-2,3-dihydrothiophene
SMILESCC1=CSC(I)C1C(C)C
InChIInChI=1S/C8H13IS/c1-5(2)7-6(3)4-10-8(7)9/h4-5,7-8H,1-3H3
InChIKeyVYMNJVADOPFDJE-UHFFFAOYSA-N
XLogP3.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.16
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-iodo-4-methyl-3-propan-2-yl-2,3-dihydrothiophene?
The IUPAC name of 2-iodo-4-methyl-3-propan-2-yl-2,3-dihydrothiophene (CID 167025718) is 2-iodo-4-methyl-3-propan-2-yl-2,3-dihydrothiophene.
What is the SMILES notation for 2-iodo-4-methyl-3-propan-2-yl-2,3-dihydrothiophene?
The canonical SMILES for 2-iodo-4-methyl-3-propan-2-yl-2,3-dihydrothiophene is CC1=CSC(I)C1C(C)C.
What is the InChIKey of 2-iodo-4-methyl-3-propan-2-yl-2,3-dihydrothiophene?
The InChIKey is VYMNJVADOPFDJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13IS/c1-5(2)7-6(3)4-10-8(7)9/h4-5,7-8H,1-3H3.
What are the key properties of 2-iodo-4-methyl-3-propan-2-yl-2,3-dihydrothiophene?
2-iodo-4-methyl-3-propan-2-yl-2,3-dihydrothiophene has a molecular weight of 268.16 g/mol, XLogP of 3.67, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-4-methyl-3-propan-2-yl-2,3-dihydrothiophene is sourced from PubChem (CID 167025718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).