3-(4-methoxybutylsulfanyl)-4-methylaniline

C12H19NOS — CID 104647868

IUPAC3-(4-methoxybutylsulfanyl)-4-methylaniline
SMILESCOCCCCSc1cc(N)ccc1C
InChIInChI=1S/C12H19NOS/c1-10-5-6-11(13)9-12(10)15-8-4-3-7-14-2/h5-6,9H,3-4,7-8,13H2,1-2H3
InChIKeyJIQHOQGXVMIAQD-UHFFFAOYSA-N
MW225.36 g/mol
LogP3.10
Rot. Bonds6

About 3-(4-methoxybutylsulfanyl)-4-methylaniline

3-(4-methoxybutylsulfanyl)-4-methylaniline (PubChem CID 104647868) has the molecular formula C12H19NOS and a molecular weight of 225.36 g/mol. Its IUPAC name is 3-(4-methoxybutylsulfanyl)-4-methylaniline.

Molecular Properties

Compound Name3-(4-methoxybutylsulfanyl)-4-methylaniline
PubChem CID104647868
Molecular FormulaC12H19NOS
Molecular Weight225.36 g/mol
Exact Mass225.12
IUPAC Name3-(4-methoxybutylsulfanyl)-4-methylaniline
SMILESCOCCCCSc1cc(N)ccc1C
InChIInChI=1S/C12H19NOS/c1-10-5-6-11(13)9-12(10)15-8-4-3-7-14-2/h5-6,9H,3-4,7-8,13H2,1-2H3
InChIKeyJIQHOQGXVMIAQD-UHFFFAOYSA-N
XLogP3.10
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.36
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(4-methoxybutylsulfanyl)-4-methylaniline 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-(3-methoxypropylsulfanyl)-4-methylaniline
CID 63857550
3-(5-amino-2-methylphenyl)sulfanylpropan-1-ol
CID 66112702
2-[2-(5-amino-2-methylphenyl)sulfanylethoxy]ethanol
CID 79140895
3-[2-(4-methoxyphenyl)ethylsulfanyl]-4-methylaniline
CID 79140599
4-(5-amino-2-methylphenyl)sulfanyl-N,N-diethylbutanamide
CID 79141696
2-(3-methoxypropylsulfanyl)-4-methylaniline
CID 79142732
3-[2-(2-ethoxyphenoxy)ethylsulfanyl]-4-methylaniline
CID 79129304
3-(ethoxymethylsulfanyl)-4-methylaniline
CID 79140863
3-[2-(2-fluorophenoxy)ethylsulfanyl]-4-methylaniline
CID 79141443
3-[2-(2-chlorophenoxy)ethylsulfanyl]-4-methylaniline
CID 79140785
4-chloro-3-[3-(3,4-dimethylphenoxy)propylsulfanyl]aniline
CID 79128599
3-methoxy-4-(2-methoxyethylsulfanyl)aniline
CID 79822502

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxybutylsulfanyl)-4-methylaniline?
The IUPAC name of 3-(4-methoxybutylsulfanyl)-4-methylaniline (CID 104647868) is 3-(4-methoxybutylsulfanyl)-4-methylaniline.
What is the SMILES notation for 3-(4-methoxybutylsulfanyl)-4-methylaniline?
The canonical SMILES for 3-(4-methoxybutylsulfanyl)-4-methylaniline is COCCCCSc1cc(N)ccc1C.
What is the InChIKey of 3-(4-methoxybutylsulfanyl)-4-methylaniline?
The InChIKey is JIQHOQGXVMIAQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NOS/c1-10-5-6-11(13)9-12(10)15-8-4-3-7-14-2/h5-6,9H,3-4,7-8,13H2,1-2H3.
What are the key properties of 3-(4-methoxybutylsulfanyl)-4-methylaniline?
3-(4-methoxybutylsulfanyl)-4-methylaniline has a molecular weight of 225.36 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxybutylsulfanyl)-4-methylaniline is sourced from PubChem (CID 104647868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).