4-hexylsulfanyl-3-methoxyaniline

C13H21NOS — CID 79830446

IUPAC4-hexylsulfanyl-3-methoxyaniline
SMILESCCCCCCSc1ccc(N)cc1OC
InChIInChI=1S/C13H21NOS/c1-3-4-5-6-9-16-13-8-7-11(14)10-12(13)15-2/h7-8,10H,3-6,9,14H2,1-2H3
InChIKeyAOIXFMPMXAMAJX-UHFFFAOYSA-N
MW239.38 g/mol
LogP3.95
Rot. Bonds7

About 4-hexylsulfanyl-3-methoxyaniline

4-hexylsulfanyl-3-methoxyaniline (PubChem CID 79830446) has the molecular formula C13H21NOS and a molecular weight of 239.38 g/mol. Its IUPAC name is 4-hexylsulfanyl-3-methoxyaniline.

Molecular Properties

Compound Name4-hexylsulfanyl-3-methoxyaniline
PubChem CID79830446
Molecular FormulaC13H21NOS
Molecular Weight239.38 g/mol
Exact Mass239.13
IUPAC Name4-hexylsulfanyl-3-methoxyaniline
SMILESCCCCCCSc1ccc(N)cc1OC
InChIInChI=1S/C13H21NOS/c1-3-4-5-6-9-16-13-8-7-11(14)10-12(13)15-2/h7-8,10H,3-6,9,14H2,1-2H3
InChIKeyAOIXFMPMXAMAJX-UHFFFAOYSA-N
XLogP3.95
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.38
LogP ≤ 53.95
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'}

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Related Compounds

4-decylsulfanyl-3-methoxyaniline
CID 79829813
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-hexylsulfanyl-3-methoxyaniline?
The IUPAC name of 4-hexylsulfanyl-3-methoxyaniline (CID 79830446) is 4-hexylsulfanyl-3-methoxyaniline.
What is the SMILES notation for 4-hexylsulfanyl-3-methoxyaniline?
The canonical SMILES for 4-hexylsulfanyl-3-methoxyaniline is CCCCCCSc1ccc(N)cc1OC.
What is the InChIKey of 4-hexylsulfanyl-3-methoxyaniline?
The InChIKey is AOIXFMPMXAMAJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NOS/c1-3-4-5-6-9-16-13-8-7-11(14)10-12(13)15-2/h7-8,10H,3-6,9,14H2,1-2H3.
What are the key properties of 4-hexylsulfanyl-3-methoxyaniline?
4-hexylsulfanyl-3-methoxyaniline has a molecular weight of 239.38 g/mol, XLogP of 3.95, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexylsulfanyl-3-methoxyaniline is sourced from PubChem (CID 79830446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).