2-(2-methylphenyl)-2-(3-sulfanylpyrrolidin-1-yl)acetaldehyde

C13H17NOS — CID 18792689

IUPAC2-(2-methylphenyl)-2-(3-sulfanylpyrrolidin-1-yl)acetaldehyde
SMILESCc1ccccc1C(C=O)N1CCC(S)C1
InChIInChI=1S/C13H17NOS/c1-10-4-2-3-5-12(10)13(9-15)14-7-6-11(16)8-14/h2-5,9,11,13,16H,6-8H2,1H3
InChIKeyFKEMQTKMISAAIP-UHFFFAOYSA-N
MW235.35 g/mol
LogP2.24
Rot. Bonds3

About 2-(2-methylphenyl)-2-(3-sulfanylpyrrolidin-1-yl)acetaldehyde

2-(2-methylphenyl)-2-(3-sulfanylpyrrolidin-1-yl)acetaldehyde (PubChem CID 18792689) has the molecular formula C13H17NOS and a molecular weight of 235.35 g/mol. Its IUPAC name is 2-(2-methylphenyl)-2-(3-sulfanylpyrrolidin-1-yl)acetaldehyde.

Molecular Properties

Compound Name2-(2-methylphenyl)-2-(3-sulfanylpyrrolidin-1-yl)acetaldehyde
PubChem CID18792689
Molecular FormulaC13H17NOS
Molecular Weight235.35 g/mol
Exact Mass235.10
IUPAC Name2-(2-methylphenyl)-2-(3-sulfanylpyrrolidin-1-yl)acetaldehyde
SMILESCc1ccccc1C(C=O)N1CCC(S)C1
InChIInChI=1S/C13H17NOS/c1-10-4-2-3-5-12(10)13(9-15)14-7-6-11(16)8-14/h2-5,9,11,13,16H,6-8H2,1H3
InChIKeyFKEMQTKMISAAIP-UHFFFAOYSA-N
XLogP2.24
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.35
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-(2-methylphenyl)-2-sulfanylacetaldehyde
CID 173459115
N-[(1R)-1-(2-methylphenyl)ethyl]-1-propan-2-ylpiperidin-4-amine
CID 28652659
2-hydroxy-2-(2-methylphenyl)acetaldehyde
CID 22607874
1-methyl-3-[[(1R)-1-(2-methylphenyl)ethyl]amino]pyrrolidin-2-one
CID 81374524
(2S)-2-(2-methylphenyl)-2-(4-methylpiperidin-1-yl)ethanamine
CID 51656542
1-[2-amino-1-(2-methylphenyl)propyl]piperidin-4-ol
CID 55017840
2-cyclobutyl-2-(2-methylphenyl)acetic acid
CID 83687024
N-[[1-[1-(2-methylphenyl)ethyl]piperidin-4-yl]methyl]ethanamine
CID 80550763
1-[1-[2-amino-1-(2-methylphenyl)propyl]pyrrolidin-3-yl]ethanol
CID 112624576
1-[1-(2-methylphenyl)propyl]piperidine-4-carboxylic acid
CID 4681970
2-(2-methylphenyl)-2-phenylacetaldehyde
CID 76507098
3,3,3-trifluoro-2-(2-methylphenyl)propanal
CID 84776669

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylphenyl)-2-(3-sulfanylpyrrolidin-1-yl)acetaldehyde?
The IUPAC name of 2-(2-methylphenyl)-2-(3-sulfanylpyrrolidin-1-yl)acetaldehyde (CID 18792689) is 2-(2-methylphenyl)-2-(3-sulfanylpyrrolidin-1-yl)acetaldehyde.
What is the SMILES notation for 2-(2-methylphenyl)-2-(3-sulfanylpyrrolidin-1-yl)acetaldehyde?
The canonical SMILES for 2-(2-methylphenyl)-2-(3-sulfanylpyrrolidin-1-yl)acetaldehyde is Cc1ccccc1C(C=O)N1CCC(S)C1.
What is the InChIKey of 2-(2-methylphenyl)-2-(3-sulfanylpyrrolidin-1-yl)acetaldehyde?
The InChIKey is FKEMQTKMISAAIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NOS/c1-10-4-2-3-5-12(10)13(9-15)14-7-6-11(16)8-14/h2-5,9,11,13,16H,6-8H2,1H3.
What are the key properties of 2-(2-methylphenyl)-2-(3-sulfanylpyrrolidin-1-yl)acetaldehyde?
2-(2-methylphenyl)-2-(3-sulfanylpyrrolidin-1-yl)acetaldehyde has a molecular weight of 235.35 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylphenyl)-2-(3-sulfanylpyrrolidin-1-yl)acetaldehyde is sourced from PubChem (CID 18792689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).