3-(iodoamino)propane-1-sulfinic acid

C3H8INO2S — CID 166654479

IUPAC3-(iodoamino)propane-1-sulfinic acid
SMILESO=S(O)CCCNI
InChIInChI=1S/C3H8INO2S/c4-5-2-1-3-8(6)7/h5H,1-3H2,(H,6,7)
InChIKeyRSWCUXTYSMZZBA-UHFFFAOYSA-N
MW249.07 g/mol
LogP0.54
Rot. Bonds4

About 3-(iodoamino)propane-1-sulfinic acid

3-(iodoamino)propane-1-sulfinic acid (PubChem CID 166654479) has the molecular formula C3H8INO2S and a molecular weight of 249.07 g/mol. Its IUPAC name is 3-(iodoamino)propane-1-sulfinic acid.

Molecular Properties

Compound Name3-(iodoamino)propane-1-sulfinic acid
PubChem CID166654479
Molecular FormulaC3H8INO2S
Molecular Weight249.07 g/mol
Exact Mass248.93
IUPAC Name3-(iodoamino)propane-1-sulfinic acid
SMILESO=S(O)CCCNI
InChIInChI=1S/C3H8INO2S/c4-5-2-1-3-8(6)7/h5H,1-3H2,(H,6,7)
InChIKeyRSWCUXTYSMZZBA-UHFFFAOYSA-N
XLogP0.54
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.07
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(iodoamino)propane-1-sulfinic acid?
The IUPAC name of 3-(iodoamino)propane-1-sulfinic acid (CID 166654479) is 3-(iodoamino)propane-1-sulfinic acid.
What is the SMILES notation for 3-(iodoamino)propane-1-sulfinic acid?
The canonical SMILES for 3-(iodoamino)propane-1-sulfinic acid is O=S(O)CCCNI.
What is the InChIKey of 3-(iodoamino)propane-1-sulfinic acid?
The InChIKey is RSWCUXTYSMZZBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H8INO2S/c4-5-2-1-3-8(6)7/h5H,1-3H2,(H,6,7).
What are the key properties of 3-(iodoamino)propane-1-sulfinic acid?
3-(iodoamino)propane-1-sulfinic acid has a molecular weight of 249.07 g/mol, XLogP of 0.54, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(iodoamino)propane-1-sulfinic acid is sourced from PubChem (CID 166654479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).