1-imino-2-methylsulfanylpropane-1-sulfonic acid

C4H9NO3S2 — CID 57214413

IUPAC1-imino-2-methylsulfanylpropane-1-sulfonic acid
SMILES[H]/N=C(\C(C)SC)S(=O)(=O)O
InChIInChI=1S/C4H9NO3S2/c1-3(9-2)4(5)10(6,7)8/h3,5H,1-2H3,(H,6,7,8)/b5-4+
InChIKeyQNHXBJSKZLVODC-SNAWJCMRSA-N
MW183.25 g/mol
LogP0.60
Rot. Bonds2

About 1-imino-2-methylsulfanylpropane-1-sulfonic acid

1-imino-2-methylsulfanylpropane-1-sulfonic acid (PubChem CID 57214413) has the molecular formula C4H9NO3S2 and a molecular weight of 183.25 g/mol. Its IUPAC name is 1-imino-2-methylsulfanylpropane-1-sulfonic acid.

Molecular Properties

Compound Name1-imino-2-methylsulfanylpropane-1-sulfonic acid
PubChem CID57214413
Molecular FormulaC4H9NO3S2
Molecular Weight183.25 g/mol
Exact Mass183.00
IUPAC Name1-imino-2-methylsulfanylpropane-1-sulfonic acid
SMILES[H]/N=C(\C(C)SC)S(=O)(=O)O
InChIInChI=1S/C4H9NO3S2/c1-3(9-2)4(5)10(6,7)8/h3,5H,1-2H3,(H,6,7,8)/b5-4+
InChIKeyQNHXBJSKZLVODC-SNAWJCMRSA-N
XLogP0.60
TPSA78.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-imino-2-methylsulfanylpropane-1-sulfonic acid?
The IUPAC name of 1-imino-2-methylsulfanylpropane-1-sulfonic acid (CID 57214413) is 1-imino-2-methylsulfanylpropane-1-sulfonic acid.
What is the SMILES notation for 1-imino-2-methylsulfanylpropane-1-sulfonic acid?
The canonical SMILES for 1-imino-2-methylsulfanylpropane-1-sulfonic acid is [H]/N=C(\C(C)SC)S(=O)(=O)O.
What is the InChIKey of 1-imino-2-methylsulfanylpropane-1-sulfonic acid?
The InChIKey is QNHXBJSKZLVODC-SNAWJCMRSA-N. The full InChI is InChI=1S/C4H9NO3S2/c1-3(9-2)4(5)10(6,7)8/h3,5H,1-2H3,(H,6,7,8)/b5-4+.
What are the key properties of 1-imino-2-methylsulfanylpropane-1-sulfonic acid?
1-imino-2-methylsulfanylpropane-1-sulfonic acid has a molecular weight of 183.25 g/mol, XLogP of 0.60, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-imino-2-methylsulfanylpropane-1-sulfonic acid is sourced from PubChem (CID 57214413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).