4-decylsulfanyl-3-methoxyaniline

C17H29NOS — CID 79829813

IUPAC4-decylsulfanyl-3-methoxyaniline
SMILESCCCCCCCCCCSc1ccc(N)cc1OC
InChIInChI=1S/C17H29NOS/c1-3-4-5-6-7-8-9-10-13-20-17-12-11-15(18)14-16(17)19-2/h11-12,14H,3-10,13,18H2,1-2H3
InChIKeyWFMODAKQSNRPGJ-UHFFFAOYSA-N
MW295.49 g/mol
LogP5.51
Rot. Bonds11

About 4-decylsulfanyl-3-methoxyaniline

4-decylsulfanyl-3-methoxyaniline (PubChem CID 79829813) has the molecular formula C17H29NOS and a molecular weight of 295.49 g/mol. Its IUPAC name is 4-decylsulfanyl-3-methoxyaniline.

Molecular Properties

Compound Name4-decylsulfanyl-3-methoxyaniline
PubChem CID79829813
Molecular FormulaC17H29NOS
Molecular Weight295.49 g/mol
Exact Mass295.20
IUPAC Name4-decylsulfanyl-3-methoxyaniline
SMILESCCCCCCCCCCSc1ccc(N)cc1OC
InChIInChI=1S/C17H29NOS/c1-3-4-5-6-7-8-9-10-13-20-17-12-11-15(18)14-16(17)19-2/h11-12,14H,3-10,13,18H2,1-2H3
InChIKeyWFMODAKQSNRPGJ-UHFFFAOYSA-N
XLogP5.51
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500295.49
LogP ≤ 55.51
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 4-decylsulfanyl-3-methoxyaniline 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

4-hexylsulfanyl-3-methoxyaniline
CID 79830446
3-methoxy-4-(2-propoxyethylsulfanyl)aniline
CID 106453405
3-methoxy-4-(2-methoxyethylsulfanyl)aniline
CID 79822502
3-fluoro-4-pentylsulfanylaniline
CID 43303727
4-(2-fluoroethylsulfanyl)-3-methoxyaniline
CID 80694260
4-(4-amino-2-methoxyphenyl)sulfanyl-N,N-dimethylbutanamide
CID 79830452
4-[2-(2-fluorophenyl)sulfanylethylsulfanyl]-3-methoxyaniline
CID 79830533
1-dodecylsulfanyl-4-methoxynaphthalene
CID 71335030
5-amino-2-hexadecylsulfanylbenzenesulfonyl fluoride
CID 154252154
3-methoxy-4-(2-methylidenebutylsulfanyl)aniline
CID 79830261
4-butylsulfanyl-3-chloroaniline
CID 43305432
1-(2,5-dimethoxy-4-pentylsulfanylphenyl)propan-2-amine
CID 11461761

Frequently Asked Questions

What is the IUPAC name of 4-decylsulfanyl-3-methoxyaniline?
The IUPAC name of 4-decylsulfanyl-3-methoxyaniline (CID 79829813) is 4-decylsulfanyl-3-methoxyaniline.
What is the SMILES notation for 4-decylsulfanyl-3-methoxyaniline?
The canonical SMILES for 4-decylsulfanyl-3-methoxyaniline is CCCCCCCCCCSc1ccc(N)cc1OC.
What is the InChIKey of 4-decylsulfanyl-3-methoxyaniline?
The InChIKey is WFMODAKQSNRPGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NOS/c1-3-4-5-6-7-8-9-10-13-20-17-12-11-15(18)14-16(17)19-2/h11-12,14H,3-10,13,18H2,1-2H3.
What are the key properties of 4-decylsulfanyl-3-methoxyaniline?
4-decylsulfanyl-3-methoxyaniline has a molecular weight of 295.49 g/mol, XLogP of 5.51, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-decylsulfanyl-3-methoxyaniline is sourced from PubChem (CID 79829813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).