[disulfanylsulfonyl(methyl)amino]ethane

C3H9NO2S3 — CID 91598912

IUPAC[disulfanylsulfonyl(methyl)amino]ethane
SMILESCCN(C)S(=O)(=O)SS
InChIInChI=1S/C3H9NO2S3/c1-3-4(2)9(5,6)8-7/h7H,3H2,1-2H3
InChIKeyBUDYKQZNHLFUQJ-UHFFFAOYSA-N
MW187.31 g/mol
LogP0.76
Rot. Bonds3

About [disulfanylsulfonyl(methyl)amino]ethane

[disulfanylsulfonyl(methyl)amino]ethane (PubChem CID 91598912) has the molecular formula C3H9NO2S3 and a molecular weight of 187.31 g/mol. Its IUPAC name is [disulfanylsulfonyl(methyl)amino]ethane.

Molecular Properties

Compound Name[disulfanylsulfonyl(methyl)amino]ethane
PubChem CID91598912
Molecular FormulaC3H9NO2S3
Molecular Weight187.31 g/mol
Exact Mass186.98
IUPAC Name[disulfanylsulfonyl(methyl)amino]ethane
SMILESCCN(C)S(=O)(=O)SS
InChIInChI=1S/C3H9NO2S3/c1-3-4(2)9(5,6)8-7/h7H,3H2,1-2H3
InChIKeyBUDYKQZNHLFUQJ-UHFFFAOYSA-N
XLogP0.76
TPSA37.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.31
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [disulfanylsulfonyl(methyl)amino]ethane?
The IUPAC name of [disulfanylsulfonyl(methyl)amino]ethane (CID 91598912) is [disulfanylsulfonyl(methyl)amino]ethane.
What is the SMILES notation for [disulfanylsulfonyl(methyl)amino]ethane?
The canonical SMILES for [disulfanylsulfonyl(methyl)amino]ethane is CCN(C)S(=O)(=O)SS.
What is the InChIKey of [disulfanylsulfonyl(methyl)amino]ethane?
The InChIKey is BUDYKQZNHLFUQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H9NO2S3/c1-3-4(2)9(5,6)8-7/h7H,3H2,1-2H3.
What are the key properties of [disulfanylsulfonyl(methyl)amino]ethane?
[disulfanylsulfonyl(methyl)amino]ethane has a molecular weight of 187.31 g/mol, XLogP of 0.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [disulfanylsulfonyl(methyl)amino]ethane is sourced from PubChem (CID 91598912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).