3-iminopropane-1-sulfinic acid

C3H7NO2S — CID 148909455

IUPAC3-iminopropane-1-sulfinic acid
SMILES[H]/N=C/CCS(=O)O
InChIInChI=1S/C3H7NO2S/c4-2-1-3-7(5)6/h2,4H,1,3H2,(H,5,6)/b4-2+
InChIKeyPIINEMFZKIMLRL-DUXPYHPUSA-N
MW121.16 g/mol
LogP0.25
Rot. Bonds3

About 3-iminopropane-1-sulfinic acid

3-iminopropane-1-sulfinic acid (PubChem CID 148909455) has the molecular formula C3H7NO2S and a molecular weight of 121.16 g/mol. Its IUPAC name is 3-iminopropane-1-sulfinic acid.

Molecular Properties

Compound Name3-iminopropane-1-sulfinic acid
PubChem CID148909455
Molecular FormulaC3H7NO2S
Molecular Weight121.16 g/mol
Exact Mass121.02
IUPAC Name3-iminopropane-1-sulfinic acid
SMILES[H]/N=C/CCS(=O)O
InChIInChI=1S/C3H7NO2S/c4-2-1-3-7(5)6/h2,4H,1,3H2,(H,5,6)/b4-2+
InChIKeyPIINEMFZKIMLRL-DUXPYHPUSA-N
XLogP0.25
TPSA61.15 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500121.16
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-iminopropane-1-sulfinic acid?
The IUPAC name of 3-iminopropane-1-sulfinic acid (CID 148909455) is 3-iminopropane-1-sulfinic acid.
What is the SMILES notation for 3-iminopropane-1-sulfinic acid?
The canonical SMILES for 3-iminopropane-1-sulfinic acid is [H]/N=C/CCS(=O)O.
What is the InChIKey of 3-iminopropane-1-sulfinic acid?
The InChIKey is PIINEMFZKIMLRL-DUXPYHPUSA-N. The full InChI is InChI=1S/C3H7NO2S/c4-2-1-3-7(5)6/h2,4H,1,3H2,(H,5,6)/b4-2+.
What are the key properties of 3-iminopropane-1-sulfinic acid?
3-iminopropane-1-sulfinic acid has a molecular weight of 121.16 g/mol, XLogP of 0.25, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iminopropane-1-sulfinic acid is sourced from PubChem (CID 148909455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).