3-[2-(diethylamino)ethylsulfanyl]benzaldehyde

C13H19NOS — CID 66354510

IUPAC3-[2-(diethylamino)ethylsulfanyl]benzaldehyde
SMILESCCN(CC)CCSc1cccc(C=O)c1
InChIInChI=1S/C13H19NOS/c1-3-14(4-2)8-9-16-13-7-5-6-12(10-13)11-15/h5-7,10-11H,3-4,8-9H2,1-2H3
InChIKeyPVQBDNOLOUJIML-UHFFFAOYSA-N
MW237.37 g/mol
LogP2.93
Rot. Bonds7

About 3-[2-(diethylamino)ethylsulfanyl]benzaldehyde

3-[2-(diethylamino)ethylsulfanyl]benzaldehyde (PubChem CID 66354510) has the molecular formula C13H19NOS and a molecular weight of 237.37 g/mol. Its IUPAC name is 3-[2-(diethylamino)ethylsulfanyl]benzaldehyde.

Molecular Properties

Compound Name3-[2-(diethylamino)ethylsulfanyl]benzaldehyde
PubChem CID66354510
Molecular FormulaC13H19NOS
Molecular Weight237.37 g/mol
Exact Mass237.12
IUPAC Name3-[2-(diethylamino)ethylsulfanyl]benzaldehyde
SMILESCCN(CC)CCSc1cccc(C=O)c1
InChIInChI=1S/C13H19NOS/c1-3-14(4-2)8-9-16-13-7-5-6-12(10-13)11-15/h5-7,10-11H,3-4,8-9H2,1-2H3
InChIKeyPVQBDNOLOUJIML-UHFFFAOYSA-N
XLogP2.93
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.37
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[2-(diethylamino)ethylsulfanyl]benzaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(Methylsulfanyl)benzaldehyde
CID 12721171
Benzoylthiocholine
CID 13960253
3-(Ethylsulfanyl)benzaldehyde
CID 13082728
2-(Benzoylsulfanyl)-N,N,N-trimethylethan-1-aminium iodide
CID 13960252
3-(Dimethylamino)-1-[4-(propylsulfanyl)phenyl]propan-1-one
CID 3970736
2-[(3-Methylbut-2-en-1-yl)sulfanyl]benzaldehyde
CID 12795410
2-(Butylsulfanyl)benzaldehyde
CID 13586450
1-[(4-formylphenyl)sulfanyl]-N,N-dimethylformamide
CID 56635723
3-[(1,1-Dimethylethyl)thio]benzaldehyde
CID 86230919
3-Fluoro-5-propylsulfanylbenzaldehyde
CID 86236782
3-Fluoro-5-(2-methylpropylsulfanyl)benzaldehyde
CID 87497568
2-(1-Fluoro-4-methylpiperidin-4-yl)sulfanylbenzaldehyde
CID 144145008

Frequently Asked Questions

What is the IUPAC name of 3-[2-(diethylamino)ethylsulfanyl]benzaldehyde?
The IUPAC name of 3-[2-(diethylamino)ethylsulfanyl]benzaldehyde (CID 66354510) is 3-[2-(diethylamino)ethylsulfanyl]benzaldehyde.
What is the SMILES notation for 3-[2-(diethylamino)ethylsulfanyl]benzaldehyde?
The canonical SMILES for 3-[2-(diethylamino)ethylsulfanyl]benzaldehyde is CCN(CC)CCSc1cccc(C=O)c1.
What is the InChIKey of 3-[2-(diethylamino)ethylsulfanyl]benzaldehyde?
The InChIKey is PVQBDNOLOUJIML-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NOS/c1-3-14(4-2)8-9-16-13-7-5-6-12(10-13)11-15/h5-7,10-11H,3-4,8-9H2,1-2H3.
What are the key properties of 3-[2-(diethylamino)ethylsulfanyl]benzaldehyde?
3-[2-(diethylamino)ethylsulfanyl]benzaldehyde has a molecular weight of 237.37 g/mol, XLogP of 2.93, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(diethylamino)ethylsulfanyl]benzaldehyde is sourced from PubChem (CID 66354510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).