2-[2,5-bis(2-iodopropan-2-yl)thiophen-3-yl]acetic acid

C12H16I2O2S — CID 146602859

IUPAC2-[2,5-bis(2-iodopropan-2-yl)thiophen-3-yl]acetic acid
SMILESCC(C)(I)c1cc(CC(=O)O)c(C(C)(C)I)s1
InChIInChI=1S/C12H16I2O2S/c1-11(2,13)8-5-7(6-9(15)16)10(17-8)12(3,4)14/h5H,6H2,1-4H3,(H,15,16)
InChIKeyGHIKMHKYPCRRKY-UHFFFAOYSA-N
MW478.13 g/mol
LogP4.72
Rot. Bonds4

About 2-[2,5-bis(2-iodopropan-2-yl)thiophen-3-yl]acetic acid

2-[2,5-bis(2-iodopropan-2-yl)thiophen-3-yl]acetic acid (PubChem CID 146602859) has the molecular formula C12H16I2O2S and a molecular weight of 478.13 g/mol. Its IUPAC name is 2-[2,5-bis(2-iodopropan-2-yl)thiophen-3-yl]acetic acid.

Molecular Properties

Compound Name2-[2,5-bis(2-iodopropan-2-yl)thiophen-3-yl]acetic acid
PubChem CID146602859
Molecular FormulaC12H16I2O2S
Molecular Weight478.13 g/mol
Exact Mass477.90
IUPAC Name2-[2,5-bis(2-iodopropan-2-yl)thiophen-3-yl]acetic acid
SMILESCC(C)(I)c1cc(CC(=O)O)c(C(C)(C)I)s1
InChIInChI=1S/C12H16I2O2S/c1-11(2,13)8-5-7(6-9(15)16)10(17-8)12(3,4)14/h5H,6H2,1-4H3,(H,15,16)
InChIKeyGHIKMHKYPCRRKY-UHFFFAOYSA-N
XLogP4.72
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.13
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-[2,5-bis(2-iodopropan-2-yl)thiophen-3-yl]acetic acid?
The IUPAC name of 2-[2,5-bis(2-iodopropan-2-yl)thiophen-3-yl]acetic acid (CID 146602859) is 2-[2,5-bis(2-iodopropan-2-yl)thiophen-3-yl]acetic acid.
What is the SMILES notation for 2-[2,5-bis(2-iodopropan-2-yl)thiophen-3-yl]acetic acid?
The canonical SMILES for 2-[2,5-bis(2-iodopropan-2-yl)thiophen-3-yl]acetic acid is CC(C)(I)c1cc(CC(=O)O)c(C(C)(C)I)s1.
What is the InChIKey of 2-[2,5-bis(2-iodopropan-2-yl)thiophen-3-yl]acetic acid?
The InChIKey is GHIKMHKYPCRRKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16I2O2S/c1-11(2,13)8-5-7(6-9(15)16)10(17-8)12(3,4)14/h5H,6H2,1-4H3,(H,15,16).
What are the key properties of 2-[2,5-bis(2-iodopropan-2-yl)thiophen-3-yl]acetic acid?
2-[2,5-bis(2-iodopropan-2-yl)thiophen-3-yl]acetic acid has a molecular weight of 478.13 g/mol, XLogP of 4.72, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,5-bis(2-iodopropan-2-yl)thiophen-3-yl]acetic acid is sourced from PubChem (CID 146602859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).