1-methylsulfonylsulfanylethanamine

C3H9NO2S2 — CID 22174337

IUPAC1-methylsulfonylsulfanylethanamine
SMILESCC(N)SS(C)(=O)=O
InChIInChI=1S/C3H9NO2S2/c1-3(4)7-8(2,5)6/h3H,4H2,1-2H3
InChIKeyJLCIIPJNDLVAEF-UHFFFAOYSA-N
MW155.24 g/mol
LogP-0.02
Rot. Bonds2

About 1-methylsulfonylsulfanylethanamine

1-methylsulfonylsulfanylethanamine (PubChem CID 22174337) has the molecular formula C3H9NO2S2 and a molecular weight of 155.24 g/mol. Its IUPAC name is 1-methylsulfonylsulfanylethanamine.

Molecular Properties

Compound Name1-methylsulfonylsulfanylethanamine
PubChem CID22174337
Molecular FormulaC3H9NO2S2
Molecular Weight155.24 g/mol
Exact Mass155.01
IUPAC Name1-methylsulfonylsulfanylethanamine
SMILESCC(N)SS(C)(=O)=O
InChIInChI=1S/C3H9NO2S2/c1-3(4)7-8(2,5)6/h3H,4H2,1-2H3
InChIKeyJLCIIPJNDLVAEF-UHFFFAOYSA-N
XLogP-0.02
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.24
LogP ≤ 5-0.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonylsulfanylethanamine?
The IUPAC name of 1-methylsulfonylsulfanylethanamine (CID 22174337) is 1-methylsulfonylsulfanylethanamine.
What is the SMILES notation for 1-methylsulfonylsulfanylethanamine?
The canonical SMILES for 1-methylsulfonylsulfanylethanamine is CC(N)SS(C)(=O)=O.
What is the InChIKey of 1-methylsulfonylsulfanylethanamine?
The InChIKey is JLCIIPJNDLVAEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H9NO2S2/c1-3(4)7-8(2,5)6/h3H,4H2,1-2H3.
What are the key properties of 1-methylsulfonylsulfanylethanamine?
1-methylsulfonylsulfanylethanamine has a molecular weight of 155.24 g/mol, XLogP of -0.02, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonylsulfanylethanamine is sourced from PubChem (CID 22174337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).