2-(2-aminoethylsulfanyl)-3-phenylpropanal

C11H15NOS — CID 84817937

IUPAC2-(2-aminoethylsulfanyl)-3-phenylpropanal
SMILESNCCSC(C=O)Cc1ccccc1
InChIInChI=1S/C11H15NOS/c12-6-7-14-11(9-13)8-10-4-2-1-3-5-10/h1-5,9,11H,6-8,12H2
InChIKeySVJDRRPTPNDOEO-UHFFFAOYSA-N
MW209.31 g/mol
LogP1.49
Rot. Bonds6

About 2-(2-aminoethylsulfanyl)-3-phenylpropanal

2-(2-aminoethylsulfanyl)-3-phenylpropanal (PubChem CID 84817937) has the molecular formula C11H15NOS and a molecular weight of 209.31 g/mol. Its IUPAC name is 2-(2-aminoethylsulfanyl)-3-phenylpropanal.

Molecular Properties

Compound Name2-(2-aminoethylsulfanyl)-3-phenylpropanal
PubChem CID84817937
Molecular FormulaC11H15NOS
Molecular Weight209.31 g/mol
Exact Mass209.09
IUPAC Name2-(2-aminoethylsulfanyl)-3-phenylpropanal
SMILESNCCSC(C=O)Cc1ccccc1
InChIInChI=1S/C11H15NOS/c12-6-7-14-11(9-13)8-10-4-2-1-3-5-10/h1-5,9,11H,6-8,12H2
InChIKeySVJDRRPTPNDOEO-UHFFFAOYSA-N
XLogP1.49
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.31
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-dodecylsulfanyl-3-phenylpropanal
CID 23331263
(2S)-2-benzyl-3-methylbutanal
CID 12021275
(2S)-2-benzylsulfanylbutanal
CID 102216800
(2R)-2-iodo-3-phenylpropanal
CID 53487128
(2S,3R)-2-benzyl-3-hydroxybutanedial
CID 102204150
2-methylpropanal;phenylmethanamine
CID 145350401
2-bromo-3-phenylpropanal;ethane
CID 90858202
2-benzyl-3-phenylbutanedial
CID 175505778
2-methyl-3,4-diphenylbutanal
CID 155047824
(3R)-3-hydroxy-4-phenylbutanal
CID 13425167
2-[2-(1-oxo-1,3-diphenylpropan-2-yl)sulfanylethylsulfanyl]-1,3-diphenylpropan-1-one
CID 175703291
(2S,3S,4R)-2,3,4-tribenzylhex-5-enal
CID 101048116

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoethylsulfanyl)-3-phenylpropanal?
The IUPAC name of 2-(2-aminoethylsulfanyl)-3-phenylpropanal (CID 84817937) is 2-(2-aminoethylsulfanyl)-3-phenylpropanal.
What is the SMILES notation for 2-(2-aminoethylsulfanyl)-3-phenylpropanal?
The canonical SMILES for 2-(2-aminoethylsulfanyl)-3-phenylpropanal is NCCSC(C=O)Cc1ccccc1.
What is the InChIKey of 2-(2-aminoethylsulfanyl)-3-phenylpropanal?
The InChIKey is SVJDRRPTPNDOEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NOS/c12-6-7-14-11(9-13)8-10-4-2-1-3-5-10/h1-5,9,11H,6-8,12H2.
What are the key properties of 2-(2-aminoethylsulfanyl)-3-phenylpropanal?
2-(2-aminoethylsulfanyl)-3-phenylpropanal has a molecular weight of 209.31 g/mol, XLogP of 1.49, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoethylsulfanyl)-3-phenylpropanal is sourced from PubChem (CID 84817937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).