2-[(4-ethylsulfanylphenyl)methyl-methylamino]acetaldehyde

C12H17NOS — CID 115223107

IUPAC2-[(4-ethylsulfanylphenyl)methyl-methylamino]acetaldehyde
SMILESCCSc1ccc(CN(C)CC=O)cc1
InChIInChI=1S/C12H17NOS/c1-3-15-12-6-4-11(5-7-12)10-13(2)8-9-14/h4-7,9H,3,8,10H2,1-2H3
InChIKeyWFDYDZMGRRYZEC-UHFFFAOYSA-N
MW223.34 g/mol
LogP2.43
Rot. Bonds6

About 2-[(4-ethylsulfanylphenyl)methyl-methylamino]acetaldehyde

2-[(4-ethylsulfanylphenyl)methyl-methylamino]acetaldehyde (PubChem CID 115223107) has the molecular formula C12H17NOS and a molecular weight of 223.34 g/mol. Its IUPAC name is 2-[(4-ethylsulfanylphenyl)methyl-methylamino]acetaldehyde.

Molecular Properties

Compound Name2-[(4-ethylsulfanylphenyl)methyl-methylamino]acetaldehyde
PubChem CID115223107
Molecular FormulaC12H17NOS
Molecular Weight223.34 g/mol
Exact Mass223.10
IUPAC Name2-[(4-ethylsulfanylphenyl)methyl-methylamino]acetaldehyde
SMILESCCSc1ccc(CN(C)CC=O)cc1
InChIInChI=1S/C12H17NOS/c1-3-15-12-6-4-11(5-7-12)10-13(2)8-9-14/h4-7,9H,3,8,10H2,1-2H3
InChIKeyWFDYDZMGRRYZEC-UHFFFAOYSA-N
XLogP2.43
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.34
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethylsulfanylphenyl)methyl-methylamino]acetaldehyde?
The IUPAC name of 2-[(4-ethylsulfanylphenyl)methyl-methylamino]acetaldehyde (CID 115223107) is 2-[(4-ethylsulfanylphenyl)methyl-methylamino]acetaldehyde.
What is the SMILES notation for 2-[(4-ethylsulfanylphenyl)methyl-methylamino]acetaldehyde?
The canonical SMILES for 2-[(4-ethylsulfanylphenyl)methyl-methylamino]acetaldehyde is CCSc1ccc(CN(C)CC=O)cc1.
What is the InChIKey of 2-[(4-ethylsulfanylphenyl)methyl-methylamino]acetaldehyde?
The InChIKey is WFDYDZMGRRYZEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NOS/c1-3-15-12-6-4-11(5-7-12)10-13(2)8-9-14/h4-7,9H,3,8,10H2,1-2H3.
What are the key properties of 2-[(4-ethylsulfanylphenyl)methyl-methylamino]acetaldehyde?
2-[(4-ethylsulfanylphenyl)methyl-methylamino]acetaldehyde has a molecular weight of 223.34 g/mol, XLogP of 2.43, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethylsulfanylphenyl)methyl-methylamino]acetaldehyde is sourced from PubChem (CID 115223107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).