2-hydroxyiminopropane-1-sulfinate

C3H6NO3S- — CID 174297142

IUPAC2-hydroxyiminopropane-1-sulfinate
SMILESCC(CS(=O)[O-])=NO
InChIInChI=1S/C3H7NO3S/c1-3(4-5)2-8(6)7/h5H,2H2,1H3,(H,6,7)/p-1
InChIKeyJDIZAOZSPMUMHT-UHFFFAOYSA-M
MW136.15 g/mol
LogP-0.28
Rot. Bonds2

About 2-hydroxyiminopropane-1-sulfinate

2-hydroxyiminopropane-1-sulfinate (PubChem CID 174297142) has the molecular formula C3H6NO3S- and a molecular weight of 136.15 g/mol. Its IUPAC name is 2-hydroxyiminopropane-1-sulfinate.

Molecular Properties

Compound Name2-hydroxyiminopropane-1-sulfinate
PubChem CID174297142
Molecular FormulaC3H6NO3S-
Molecular Weight136.15 g/mol
Exact Mass136.01
IUPAC Name2-hydroxyiminopropane-1-sulfinate
SMILESCC(CS(=O)[O-])=NO
InChIInChI=1S/C3H7NO3S/c1-3(4-5)2-8(6)7/h5H,2H2,1H3,(H,6,7)/p-1
InChIKeyJDIZAOZSPMUMHT-UHFFFAOYSA-M
XLogP-0.28
TPSA72.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.15
LogP ≤ 5-0.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxyiminopropane-1-sulfinate?
The IUPAC name of 2-hydroxyiminopropane-1-sulfinate (CID 174297142) is 2-hydroxyiminopropane-1-sulfinate.
What is the SMILES notation for 2-hydroxyiminopropane-1-sulfinate?
The canonical SMILES for 2-hydroxyiminopropane-1-sulfinate is CC(CS(=O)[O-])=NO.
What is the InChIKey of 2-hydroxyiminopropane-1-sulfinate?
The InChIKey is JDIZAOZSPMUMHT-UHFFFAOYSA-M. The full InChI is InChI=1S/C3H7NO3S/c1-3(4-5)2-8(6)7/h5H,2H2,1H3,(H,6,7)/p-1.
What are the key properties of 2-hydroxyiminopropane-1-sulfinate?
2-hydroxyiminopropane-1-sulfinate has a molecular weight of 136.15 g/mol, XLogP of -0.28, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyiminopropane-1-sulfinate is sourced from PubChem (CID 174297142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).