2-(4-ethylsulfanylphenyl)-2-(3-methylanilino)acetaldehyde

C17H19NOS — CID 145181341

IUPAC2-(4-ethylsulfanylphenyl)-2-(3-methylanilino)acetaldehyde
SMILESCCSc1ccc(C(C=O)Nc2cccc(C)c2)cc1
InChIInChI=1S/C17H19NOS/c1-3-20-16-9-7-14(8-10-16)17(12-19)18-15-6-4-5-13(2)11-15/h4-12,17-18H,3H2,1-2H3
InChIKeyOXKIOQKKLMVNKQ-UHFFFAOYSA-N
MW285.41 g/mol
LogP4.46
Rot. Bonds6

About 2-(4-ethylsulfanylphenyl)-2-(3-methylanilino)acetaldehyde

2-(4-ethylsulfanylphenyl)-2-(3-methylanilino)acetaldehyde (PubChem CID 145181341) has the molecular formula C17H19NOS and a molecular weight of 285.41 g/mol. Its IUPAC name is 2-(4-ethylsulfanylphenyl)-2-(3-methylanilino)acetaldehyde.

Molecular Properties

Compound Name2-(4-ethylsulfanylphenyl)-2-(3-methylanilino)acetaldehyde
PubChem CID145181341
Molecular FormulaC17H19NOS
Molecular Weight285.41 g/mol
Exact Mass285.12
IUPAC Name2-(4-ethylsulfanylphenyl)-2-(3-methylanilino)acetaldehyde
SMILESCCSc1ccc(C(C=O)Nc2cccc(C)c2)cc1
InChIInChI=1S/C17H19NOS/c1-3-20-16-9-7-14(8-10-16)17(12-19)18-15-6-4-5-13(2)11-15/h4-12,17-18H,3H2,1-2H3
InChIKeyOXKIOQKKLMVNKQ-UHFFFAOYSA-N
XLogP4.46
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 54.46
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

(4-ethylsulfanylphenyl)-(3-methylphenyl)methanamine
CID 106848621
2-(3-methylanilino)-2-(4-methylsulfanylphenyl)ethanol
CID 61049384
3-ethylsulfanyl-N-propan-2-ylaniline
CID 115885090
2-[3-(hydroxymethyl)anilino]-2-(4-phenoxyphenyl)acetaldehyde
CID 87308004
ethyl (2R)-2-(3-methylanilino)propanoate
CID 102078711
ethane;1-ethylsulfanyl-4-methylbenzene
CID 142940651
[(S)-(3-methylanilino)-naphthalen-2-ylmethyl]phosphonic acid
CID 25333600
4-[(2S)-butan-2-yl]-N-(3-methylphenyl)benzenesulfonamide
CID 26012625
N-(1,3-dimethoxypropan-2-yl)-3-methylaniline
CID 13275408
3-methyl-N-(2-methylbutyl)aniline
CID 43103774
(2S)-2-(3-methylanilino)pentanoic acid
CID 40788448
2-(3-methylanilino)-2-(3-methylphenyl)ethanol
CID 61050180

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylsulfanylphenyl)-2-(3-methylanilino)acetaldehyde?
The IUPAC name of 2-(4-ethylsulfanylphenyl)-2-(3-methylanilino)acetaldehyde (CID 145181341) is 2-(4-ethylsulfanylphenyl)-2-(3-methylanilino)acetaldehyde.
What is the SMILES notation for 2-(4-ethylsulfanylphenyl)-2-(3-methylanilino)acetaldehyde?
The canonical SMILES for 2-(4-ethylsulfanylphenyl)-2-(3-methylanilino)acetaldehyde is CCSc1ccc(C(C=O)Nc2cccc(C)c2)cc1.
What is the InChIKey of 2-(4-ethylsulfanylphenyl)-2-(3-methylanilino)acetaldehyde?
The InChIKey is OXKIOQKKLMVNKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NOS/c1-3-20-16-9-7-14(8-10-16)17(12-19)18-15-6-4-5-13(2)11-15/h4-12,17-18H,3H2,1-2H3.
What are the key properties of 2-(4-ethylsulfanylphenyl)-2-(3-methylanilino)acetaldehyde?
2-(4-ethylsulfanylphenyl)-2-(3-methylanilino)acetaldehyde has a molecular weight of 285.41 g/mol, XLogP of 4.46, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylsulfanylphenyl)-2-(3-methylanilino)acetaldehyde is sourced from PubChem (CID 145181341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).