3-[2-(4-aminophenyl)ethylsulfanyl]-2-methylpropanal

C12H17NOS — CID 143562665

IUPAC3-[2-(4-aminophenyl)ethylsulfanyl]-2-methylpropanal
SMILESCC(C=O)CSCCc1ccc(N)cc1
InChIInChI=1S/C12H17NOS/c1-10(8-14)9-15-7-6-11-2-4-12(13)5-3-11/h2-5,8,10H,6-7,9,13H2,1H3
InChIKeyHVOKGGKTMXKLCT-UHFFFAOYSA-N
MW223.34 g/mol
LogP2.38
Rot. Bonds6

About 3-[2-(4-aminophenyl)ethylsulfanyl]-2-methylpropanal

3-[2-(4-aminophenyl)ethylsulfanyl]-2-methylpropanal (PubChem CID 143562665) has the molecular formula C12H17NOS and a molecular weight of 223.34 g/mol. Its IUPAC name is 3-[2-(4-aminophenyl)ethylsulfanyl]-2-methylpropanal.

Molecular Properties

Compound Name3-[2-(4-aminophenyl)ethylsulfanyl]-2-methylpropanal
PubChem CID143562665
Molecular FormulaC12H17NOS
Molecular Weight223.34 g/mol
Exact Mass223.10
IUPAC Name3-[2-(4-aminophenyl)ethylsulfanyl]-2-methylpropanal
SMILESCC(C=O)CSCCc1ccc(N)cc1
InChIInChI=1S/C12H17NOS/c1-10(8-14)9-15-7-6-11-2-4-12(13)5-3-11/h2-5,8,10H,6-7,9,13H2,1H3
InChIKeyHVOKGGKTMXKLCT-UHFFFAOYSA-N
XLogP2.38
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.34
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[2-(2-methylpropylsulfanyl)ethyl]aniline
CID 43519820
4-[2-(2-methylbutylsulfanyl)ethyl]aniline
CID 107748838
3-[2-(4-aminophenyl)ethylsulfanyl]-2-methylpropan-1-ol
CID 66102649
4-[3-(2-methylbutylsulfanyl)propyl]aniline
CID 107754753
methyl 2-[2-(4-aminophenyl)ethylsulfanyl]acetate
CID 43618034
3-[2-(4-aminophenyl)ethylsulfanyl]butan-2-ol
CID 107770408
(2S)-2-methyl-3-[4-(2-phenylethyl)phenyl]propanal
CID 167484075
2-methyl-4-(4-propan-2-ylphenyl)butanal
CID 64665585
4-[2-(methylaminosulfanyl)ethyl]aniline
CID 142803356
2-methyl-3-(2-phenylethylsulfanyl)propanoic acid
CID 64916880
2-[2-(4-aminophenyl)ethylsulfanyl]-N-propylacetamide
CID 114233387
methyl 4-[2-(3-formyl-4-methoxy-4-oxobutyl)sulfanylethyl]benzoate
CID 54516287

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-aminophenyl)ethylsulfanyl]-2-methylpropanal?
The IUPAC name of 3-[2-(4-aminophenyl)ethylsulfanyl]-2-methylpropanal (CID 143562665) is 3-[2-(4-aminophenyl)ethylsulfanyl]-2-methylpropanal.
What is the SMILES notation for 3-[2-(4-aminophenyl)ethylsulfanyl]-2-methylpropanal?
The canonical SMILES for 3-[2-(4-aminophenyl)ethylsulfanyl]-2-methylpropanal is CC(C=O)CSCCc1ccc(N)cc1.
What is the InChIKey of 3-[2-(4-aminophenyl)ethylsulfanyl]-2-methylpropanal?
The InChIKey is HVOKGGKTMXKLCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NOS/c1-10(8-14)9-15-7-6-11-2-4-12(13)5-3-11/h2-5,8,10H,6-7,9,13H2,1H3.
What are the key properties of 3-[2-(4-aminophenyl)ethylsulfanyl]-2-methylpropanal?
3-[2-(4-aminophenyl)ethylsulfanyl]-2-methylpropanal has a molecular weight of 223.34 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-aminophenyl)ethylsulfanyl]-2-methylpropanal is sourced from PubChem (CID 143562665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).