3-methoxy-5-(phenylsulfanylmethyl)aniline

C14H15NOS — CID 81150568

IUPAC3-methoxy-5-(phenylsulfanylmethyl)aniline
SMILESCOc1cc(N)cc(CSc2ccccc2)c1
InChIInChI=1S/C14H15NOS/c1-16-13-8-11(7-12(15)9-13)10-17-14-5-3-2-4-6-14/h2-9H,10,15H2,1H3
InChIKeyBJRIIVCVGVTNLO-UHFFFAOYSA-N
MW245.35 g/mol
LogP3.57
Rot. Bonds4

About 3-methoxy-5-(phenylsulfanylmethyl)aniline

3-methoxy-5-(phenylsulfanylmethyl)aniline (PubChem CID 81150568) has the molecular formula C14H15NOS and a molecular weight of 245.35 g/mol. Its IUPAC name is 3-methoxy-5-(phenylsulfanylmethyl)aniline.

Molecular Properties

Compound Name3-methoxy-5-(phenylsulfanylmethyl)aniline
PubChem CID81150568
Molecular FormulaC14H15NOS
Molecular Weight245.35 g/mol
Exact Mass245.09
IUPAC Name3-methoxy-5-(phenylsulfanylmethyl)aniline
SMILESCOc1cc(N)cc(CSc2ccccc2)c1
InChIInChI=1S/C14H15NOS/c1-16-13-8-11(7-12(15)9-13)10-17-14-5-3-2-4-6-14/h2-9H,10,15H2,1H3
InChIKeyBJRIIVCVGVTNLO-UHFFFAOYSA-N
XLogP3.57
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.35
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(3-chlorophenyl)sulfanylmethyl]-5-methoxyaniline
CID 81150434
3-methoxy-5-(thiophen-2-ylsulfanylmethyl)aniline
CID 81149924
3-(benzenesulfonylmethyl)-5-methoxyaniline
CID 81155112
2-[(3-amino-5-methoxyphenyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 81150072
3-methoxy-5-phenylmethoxyaniline
CID 12658785
3-methoxy-5-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]aniline
CID 81150503
3-(fluoromethyl)-5-methoxyaniline
CID 90226418
3-methoxy-5-(pentylsulfanylmethyl)aniline
CID 107748583
3-[[benzyl(cyclopropyl)amino]methyl]-5-methoxyaniline
CID 81145623
3-methoxy-5-[(4-methylsulfanylphenoxy)methyl]aniline
CID 81150277
3-[(3-amino-5-methoxyphenyl)methylsulfanyl]propane-1,2-diol
CID 81154694
3-methoxy-5-[[methyl(3-phenylpropyl)amino]methyl]aniline
CID 81146091

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-5-(phenylsulfanylmethyl)aniline?
The IUPAC name of 3-methoxy-5-(phenylsulfanylmethyl)aniline (CID 81150568) is 3-methoxy-5-(phenylsulfanylmethyl)aniline.
What is the SMILES notation for 3-methoxy-5-(phenylsulfanylmethyl)aniline?
The canonical SMILES for 3-methoxy-5-(phenylsulfanylmethyl)aniline is COc1cc(N)cc(CSc2ccccc2)c1.
What is the InChIKey of 3-methoxy-5-(phenylsulfanylmethyl)aniline?
The InChIKey is BJRIIVCVGVTNLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NOS/c1-16-13-8-11(7-12(15)9-13)10-17-14-5-3-2-4-6-14/h2-9H,10,15H2,1H3.
What are the key properties of 3-methoxy-5-(phenylsulfanylmethyl)aniline?
3-methoxy-5-(phenylsulfanylmethyl)aniline has a molecular weight of 245.35 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-5-(phenylsulfanylmethyl)aniline is sourced from PubChem (CID 81150568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).