2-iodosulfanylacetic acid

C2H3IO2S — CID 122666732

IUPAC2-iodosulfanylacetic acid
SMILESO=C(O)CSI
InChIInChI=1S/C2H3IO2S/c3-6-1-2(4)5/h1H2,(H,4,5)
InChIKeyLECFFXKSGYNPGR-UHFFFAOYSA-N
MW218.01 g/mol
LogP1.15
Rot. Bonds2

About 2-iodosulfanylacetic acid

2-iodosulfanylacetic acid (PubChem CID 122666732) has the molecular formula C2H3IO2S and a molecular weight of 218.01 g/mol. Its IUPAC name is 2-iodosulfanylacetic acid.

Molecular Properties

Compound Name2-iodosulfanylacetic acid
PubChem CID122666732
Molecular FormulaC2H3IO2S
Molecular Weight218.01 g/mol
Exact Mass217.89
IUPAC Name2-iodosulfanylacetic acid
SMILESO=C(O)CSI
InChIInChI=1S/C2H3IO2S/c3-6-1-2(4)5/h1H2,(H,4,5)
InChIKeyLECFFXKSGYNPGR-UHFFFAOYSA-N
XLogP1.15
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.01
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-iodosulfanylacetic acid?
The IUPAC name of 2-iodosulfanylacetic acid (CID 122666732) is 2-iodosulfanylacetic acid.
What is the SMILES notation for 2-iodosulfanylacetic acid?
The canonical SMILES for 2-iodosulfanylacetic acid is O=C(O)CSI.
What is the InChIKey of 2-iodosulfanylacetic acid?
The InChIKey is LECFFXKSGYNPGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H3IO2S/c3-6-1-2(4)5/h1H2,(H,4,5).
What are the key properties of 2-iodosulfanylacetic acid?
2-iodosulfanylacetic acid has a molecular weight of 218.01 g/mol, XLogP of 1.15, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodosulfanylacetic acid is sourced from PubChem (CID 122666732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).