N-methyl-2-(trioxidanylsulfanyl)ethanamine

C3H9NO3S — CID 59163419

IUPACN-methyl-2-(trioxidanylsulfanyl)ethanamine
SMILESCNCCSOOO
InChIInChI=1S/C3H9NO3S/c1-4-2-3-8-7-6-5/h4-5H,2-3H2,1H3
InChIKeyUDQKSQJBMGQFDJ-UHFFFAOYSA-N
MW139.18 g/mol
LogP0.28
Rot. Bonds5

About N-methyl-2-(trioxidanylsulfanyl)ethanamine

N-methyl-2-(trioxidanylsulfanyl)ethanamine (PubChem CID 59163419) has the molecular formula C3H9NO3S and a molecular weight of 139.18 g/mol. Its IUPAC name is N-methyl-2-(trioxidanylsulfanyl)ethanamine.

Molecular Properties

Compound NameN-methyl-2-(trioxidanylsulfanyl)ethanamine
PubChem CID59163419
Molecular FormulaC3H9NO3S
Molecular Weight139.18 g/mol
Exact Mass139.03
IUPAC NameN-methyl-2-(trioxidanylsulfanyl)ethanamine
SMILESCNCCSOOO
InChIInChI=1S/C3H9NO3S/c1-4-2-3-8-7-6-5/h4-5H,2-3H2,1H3
InChIKeyUDQKSQJBMGQFDJ-UHFFFAOYSA-N
XLogP0.28
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.18
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methyl-2-(trioxidanylsulfanyl)ethanamine?
The IUPAC name of N-methyl-2-(trioxidanylsulfanyl)ethanamine (CID 59163419) is N-methyl-2-(trioxidanylsulfanyl)ethanamine.
What is the SMILES notation for N-methyl-2-(trioxidanylsulfanyl)ethanamine?
The canonical SMILES for N-methyl-2-(trioxidanylsulfanyl)ethanamine is CNCCSOOO.
What is the InChIKey of N-methyl-2-(trioxidanylsulfanyl)ethanamine?
The InChIKey is UDQKSQJBMGQFDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H9NO3S/c1-4-2-3-8-7-6-5/h4-5H,2-3H2,1H3.
What are the key properties of N-methyl-2-(trioxidanylsulfanyl)ethanamine?
N-methyl-2-(trioxidanylsulfanyl)ethanamine has a molecular weight of 139.18 g/mol, XLogP of 0.28, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-(trioxidanylsulfanyl)ethanamine is sourced from PubChem (CID 59163419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).