3-ethylsulfanyl-5-iodothiophene-2-carboxylic acid

C7H7IO2S2 — CID 122640400

IUPAC3-ethylsulfanyl-5-iodothiophene-2-carboxylic acid
SMILESCCSc1cc(I)sc1C(=O)O
InChIInChI=1S/C7H7IO2S2/c1-2-11-4-3-5(8)12-6(4)7(9)10/h3H,2H2,1H3,(H,9,10)
InChIKeyHEGZJNBVMDYQGN-UHFFFAOYSA-N
MW314.17 g/mol
LogP3.16
Rot. Bonds3

About 3-ethylsulfanyl-5-iodothiophene-2-carboxylic acid

3-ethylsulfanyl-5-iodothiophene-2-carboxylic acid (PubChem CID 122640400) has the molecular formula C7H7IO2S2 and a molecular weight of 314.17 g/mol. Its IUPAC name is 3-ethylsulfanyl-5-iodothiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-ethylsulfanyl-5-iodothiophene-2-carboxylic acid
PubChem CID122640400
Molecular FormulaC7H7IO2S2
Molecular Weight314.17 g/mol
Exact Mass313.89
IUPAC Name3-ethylsulfanyl-5-iodothiophene-2-carboxylic acid
SMILESCCSc1cc(I)sc1C(=O)O
InChIInChI=1S/C7H7IO2S2/c1-2-11-4-3-5(8)12-6(4)7(9)10/h3H,2H2,1H3,(H,9,10)
InChIKeyHEGZJNBVMDYQGN-UHFFFAOYSA-N
XLogP3.16
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.17
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfanyl-5-iodothiophene-2-carboxylic acid?
The IUPAC name of 3-ethylsulfanyl-5-iodothiophene-2-carboxylic acid (CID 122640400) is 3-ethylsulfanyl-5-iodothiophene-2-carboxylic acid.
What is the SMILES notation for 3-ethylsulfanyl-5-iodothiophene-2-carboxylic acid?
The canonical SMILES for 3-ethylsulfanyl-5-iodothiophene-2-carboxylic acid is CCSc1cc(I)sc1C(=O)O.
What is the InChIKey of 3-ethylsulfanyl-5-iodothiophene-2-carboxylic acid?
The InChIKey is HEGZJNBVMDYQGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7IO2S2/c1-2-11-4-3-5(8)12-6(4)7(9)10/h3H,2H2,1H3,(H,9,10).
What are the key properties of 3-ethylsulfanyl-5-iodothiophene-2-carboxylic acid?
3-ethylsulfanyl-5-iodothiophene-2-carboxylic acid has a molecular weight of 314.17 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfanyl-5-iodothiophene-2-carboxylic acid is sourced from PubChem (CID 122640400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).