N-methylsulfanylsulfonylacetamide

C3H7NO3S2 — CID 163498610

IUPACN-methylsulfanylsulfonylacetamide
SMILESCSS(=O)(=O)NC(C)=O
InChIInChI=1S/C3H7NO3S2/c1-3(5)4-9(6,7)8-2/h1-2H3,(H,4,5)
InChIKeyCSVFUGCSDIDEBW-UHFFFAOYSA-N
MW169.23 g/mol
LogP-0.27
Rot. Bonds2

About N-methylsulfanylsulfonylacetamide

N-methylsulfanylsulfonylacetamide (PubChem CID 163498610) has the molecular formula C3H7NO3S2 and a molecular weight of 169.23 g/mol. Its IUPAC name is N-methylsulfanylsulfonylacetamide.

Molecular Properties

Compound NameN-methylsulfanylsulfonylacetamide
PubChem CID163498610
Molecular FormulaC3H7NO3S2
Molecular Weight169.23 g/mol
Exact Mass168.99
IUPAC NameN-methylsulfanylsulfonylacetamide
SMILESCSS(=O)(=O)NC(C)=O
InChIInChI=1S/C3H7NO3S2/c1-3(5)4-9(6,7)8-2/h1-2H3,(H,4,5)
InChIKeyCSVFUGCSDIDEBW-UHFFFAOYSA-N
XLogP-0.27
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.23
LogP ≤ 5-0.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-methylsulfanylsulfonylacetamide?
The IUPAC name of N-methylsulfanylsulfonylacetamide (CID 163498610) is N-methylsulfanylsulfonylacetamide.
What is the SMILES notation for N-methylsulfanylsulfonylacetamide?
The canonical SMILES for N-methylsulfanylsulfonylacetamide is CSS(=O)(=O)NC(C)=O.
What is the InChIKey of N-methylsulfanylsulfonylacetamide?
The InChIKey is CSVFUGCSDIDEBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H7NO3S2/c1-3(5)4-9(6,7)8-2/h1-2H3,(H,4,5).
What are the key properties of N-methylsulfanylsulfonylacetamide?
N-methylsulfanylsulfonylacetamide has a molecular weight of 169.23 g/mol, XLogP of -0.27, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methylsulfanylsulfonylacetamide is sourced from PubChem (CID 163498610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).