N-(2-methylsulfonylethylsulfanyl)methanamine

C4H11NO2S2 — CID 122536444

IUPACN-(2-methylsulfonylethylsulfanyl)methanamine
SMILESCNSCCS(C)(=O)=O
InChIInChI=1S/C4H11NO2S2/c1-5-8-3-4-9(2,6)7/h5H,3-4H2,1-2H3
InChIKeyKIFKAIQTODJUJZ-UHFFFAOYSA-N
MW169.27 g/mol
LogP-0.10
Rot. Bonds4

About N-(2-methylsulfonylethylsulfanyl)methanamine

N-(2-methylsulfonylethylsulfanyl)methanamine (PubChem CID 122536444) has the molecular formula C4H11NO2S2 and a molecular weight of 169.27 g/mol. Its IUPAC name is N-(2-methylsulfonylethylsulfanyl)methanamine.

Molecular Properties

Compound NameN-(2-methylsulfonylethylsulfanyl)methanamine
PubChem CID122536444
Molecular FormulaC4H11NO2S2
Molecular Weight169.27 g/mol
Exact Mass169.02
IUPAC NameN-(2-methylsulfonylethylsulfanyl)methanamine
SMILESCNSCCS(C)(=O)=O
InChIInChI=1S/C4H11NO2S2/c1-5-8-3-4-9(2,6)7/h5H,3-4H2,1-2H3
InChIKeyKIFKAIQTODJUJZ-UHFFFAOYSA-N
XLogP-0.10
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.27
LogP ≤ 5-0.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-methylsulfonylethylsulfanyl)methanamine?
The IUPAC name of N-(2-methylsulfonylethylsulfanyl)methanamine (CID 122536444) is N-(2-methylsulfonylethylsulfanyl)methanamine.
What is the SMILES notation for N-(2-methylsulfonylethylsulfanyl)methanamine?
The canonical SMILES for N-(2-methylsulfonylethylsulfanyl)methanamine is CNSCCS(C)(=O)=O.
What is the InChIKey of N-(2-methylsulfonylethylsulfanyl)methanamine?
The InChIKey is KIFKAIQTODJUJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H11NO2S2/c1-5-8-3-4-9(2,6)7/h5H,3-4H2,1-2H3.
What are the key properties of N-(2-methylsulfonylethylsulfanyl)methanamine?
N-(2-methylsulfonylethylsulfanyl)methanamine has a molecular weight of 169.27 g/mol, XLogP of -0.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylsulfonylethylsulfanyl)methanamine is sourced from PubChem (CID 122536444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).