2-[methyl-[2-[2-oxoethyl(propyl)amino]ethylsulfanylmethyl]amino]acetaldehyde

C11H22N2O2S — CID 155395009

IUPAC2-[methyl-[2-[2-oxoethyl(propyl)amino]ethylsulfanylmethyl]amino]acetaldehyde
SMILESCCCN(CC=O)CCSCN(C)CC=O
InChIInChI=1S/C11H22N2O2S/c1-3-4-13(6-9-15)7-10-16-11-12(2)5-8-14/h8-9H,3-7,10-11H2,1-2H3
InChIKeyMARRLYCIYYBFOR-UHFFFAOYSA-N
MW246.38 g/mol
LogP0.72
Rot. Bonds11

About 2-[methyl-[2-[2-oxoethyl(propyl)amino]ethylsulfanylmethyl]amino]acetaldehyde

2-[methyl-[2-[2-oxoethyl(propyl)amino]ethylsulfanylmethyl]amino]acetaldehyde (PubChem CID 155395009) has the molecular formula C11H22N2O2S and a molecular weight of 246.38 g/mol. Its IUPAC name is 2-[methyl-[2-[2-oxoethyl(propyl)amino]ethylsulfanylmethyl]amino]acetaldehyde.

Molecular Properties

Compound Name2-[methyl-[2-[2-oxoethyl(propyl)amino]ethylsulfanylmethyl]amino]acetaldehyde
PubChem CID155395009
Molecular FormulaC11H22N2O2S
Molecular Weight246.38 g/mol
Exact Mass246.14
IUPAC Name2-[methyl-[2-[2-oxoethyl(propyl)amino]ethylsulfanylmethyl]amino]acetaldehyde
SMILESCCCN(CC=O)CCSCN(C)CC=O
InChIInChI=1S/C11H22N2O2S/c1-3-4-13(6-9-15)7-10-16-11-12(2)5-8-14/h8-9H,3-7,10-11H2,1-2H3
InChIKeyMARRLYCIYYBFOR-UHFFFAOYSA-N
XLogP0.72
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.38
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 2-[methyl-[2-[2-oxoethyl(propyl)amino]ethylsulfanylmethyl]amino]acetaldehyde?
The IUPAC name of 2-[methyl-[2-[2-oxoethyl(propyl)amino]ethylsulfanylmethyl]amino]acetaldehyde (CID 155395009) is 2-[methyl-[2-[2-oxoethyl(propyl)amino]ethylsulfanylmethyl]amino]acetaldehyde.
What is the SMILES notation for 2-[methyl-[2-[2-oxoethyl(propyl)amino]ethylsulfanylmethyl]amino]acetaldehyde?
The canonical SMILES for 2-[methyl-[2-[2-oxoethyl(propyl)amino]ethylsulfanylmethyl]amino]acetaldehyde is CCCN(CC=O)CCSCN(C)CC=O.
What is the InChIKey of 2-[methyl-[2-[2-oxoethyl(propyl)amino]ethylsulfanylmethyl]amino]acetaldehyde?
The InChIKey is MARRLYCIYYBFOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O2S/c1-3-4-13(6-9-15)7-10-16-11-12(2)5-8-14/h8-9H,3-7,10-11H2,1-2H3.
What are the key properties of 2-[methyl-[2-[2-oxoethyl(propyl)amino]ethylsulfanylmethyl]amino]acetaldehyde?
2-[methyl-[2-[2-oxoethyl(propyl)amino]ethylsulfanylmethyl]amino]acetaldehyde has a molecular weight of 246.38 g/mol, XLogP of 0.72, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[2-[2-oxoethyl(propyl)amino]ethylsulfanylmethyl]amino]acetaldehyde is sourced from PubChem (CID 155395009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).