3-[(4-methylsulfanylphenoxy)methyl]aniline;3-[(4-methylsulfonylphenoxy)methyl]aniline

C28H30N2O4S2 — CID 158657006

IUPAC3-[(4-methylsulfanylphenoxy)methyl]aniline;3-[(4-methylsulfonylphenoxy)methyl]aniline
SMILESCS(=O)(=O)c1ccc(OCc2cccc(N)c2)cc1.CSc1ccc(OCc2cccc(N)c2)cc1
InChIInChI=1S/C14H15NO3S.C14H15NOS/c1-19(16,17)14-7-5-13(6-8-14)18-10-11-3-2-4-12(15)9-11;1-17-14-7-5-13(6-8-14)16-10-11-3-2-4-12(15)9-11/h2-9H,10,15H2,1H3;2-9H,10,15H2,1H3
InChIKeyICGOENSOMJRDNJ-UHFFFAOYSA-N
MW522.69 g/mol
LogP5.82
Rot. Bonds8

About 3-[(4-methylsulfanylphenoxy)methyl]aniline;3-[(4-methylsulfonylphenoxy)methyl]aniline

3-[(4-methylsulfanylphenoxy)methyl]aniline;3-[(4-methylsulfonylphenoxy)methyl]aniline (PubChem CID 158657006) has the molecular formula C28H30N2O4S2 and a molecular weight of 522.69 g/mol. Its IUPAC name is 3-[(4-methylsulfanylphenoxy)methyl]aniline;3-[(4-methylsulfonylphenoxy)methyl]aniline.

Molecular Properties

Compound Name3-[(4-methylsulfanylphenoxy)methyl]aniline;3-[(4-methylsulfonylphenoxy)methyl]aniline
PubChem CID158657006
Molecular FormulaC28H30N2O4S2
Molecular Weight522.69 g/mol
Exact Mass522.16
IUPAC Name3-[(4-methylsulfanylphenoxy)methyl]aniline;3-[(4-methylsulfonylphenoxy)methyl]aniline
SMILESCS(=O)(=O)c1ccc(OCc2cccc(N)c2)cc1.CSc1ccc(OCc2cccc(N)c2)cc1
InChIInChI=1S/C14H15NO3S.C14H15NOS/c1-19(16,17)14-7-5-13(6-8-14)18-10-11-3-2-4-12(15)9-11;1-17-14-7-5-13(6-8-14)16-10-11-3-2-4-12(15)9-11/h2-9H,10,15H2,1H3;2-9H,10,15H2,1H3
InChIKeyICGOENSOMJRDNJ-UHFFFAOYSA-N
XLogP5.82
TPSA104.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.69
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[(4-methylsulfanylphenoxy)methyl]aniline;3-[(4-methylsulfonylphenoxy)methyl]aniline 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

1,3-dimethyl-5-[(4-methylsulfonylphenoxy)methyl]benzene
CID 23017924
4-[(4-methylsulfanylphenyl)methoxy]aniline
CID 54908756
3-methoxy-5-[(4-methylsulfanylphenoxy)methyl]aniline
CID 81150277
N-[[3-[(4-methylsulfanylphenoxy)methyl]phenyl]methyl]ethanamine
CID 63649093
4-[(4-methylsulfanylphenoxy)methyl]-2-nitroaniline
CID 63649231
4-[(4-methylsulfanylphenyl)methoxy]benzene-1,2-diamine
CID 69309683
2-[(4-methylsulfonylphenoxy)methyl]aniline
CID 43806870
[3-[(3-methylsulfonylphenoxy)methyl]phenyl]methanamine
CID 43806918
3-[(3-aminophenoxy)methyl]-N,N-dimethylbenzenesulfonamide
CID 61034603
1,3-bis[[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]methyl]benzene
CID 139826967
3-[[7-[(3-aminophenyl)methoxy]-9H-fluoren-2-yl]oxymethyl]aniline
CID 89312244
2-[(3-methoxyphenyl)methoxy]-5-methylsulfonylaniline
CID 43448183

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylsulfanylphenoxy)methyl]aniline;3-[(4-methylsulfonylphenoxy)methyl]aniline?
The IUPAC name of 3-[(4-methylsulfanylphenoxy)methyl]aniline;3-[(4-methylsulfonylphenoxy)methyl]aniline (CID 158657006) is 3-[(4-methylsulfanylphenoxy)methyl]aniline;3-[(4-methylsulfonylphenoxy)methyl]aniline.
What is the SMILES notation for 3-[(4-methylsulfanylphenoxy)methyl]aniline;3-[(4-methylsulfonylphenoxy)methyl]aniline?
The canonical SMILES for 3-[(4-methylsulfanylphenoxy)methyl]aniline;3-[(4-methylsulfonylphenoxy)methyl]aniline is CS(=O)(=O)c1ccc(OCc2cccc(N)c2)cc1.CSc1ccc(OCc2cccc(N)c2)cc1.
What is the InChIKey of 3-[(4-methylsulfanylphenoxy)methyl]aniline;3-[(4-methylsulfonylphenoxy)methyl]aniline?
The InChIKey is ICGOENSOMJRDNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3S.C14H15NOS/c1-19(16,17)14-7-5-13(6-8-14)18-10-11-3-2-4-12(15)9-11;1-17-14-7-5-13(6-8-14)16-10-11-3-2-4-12(15)9-11/h2-9H,10,15H2,1H3;2-9H,10,15H2,1H3.
What are the key properties of 3-[(4-methylsulfanylphenoxy)methyl]aniline;3-[(4-methylsulfonylphenoxy)methyl]aniline?
3-[(4-methylsulfanylphenoxy)methyl]aniline;3-[(4-methylsulfonylphenoxy)methyl]aniline has a molecular weight of 522.69 g/mol, XLogP of 5.82, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylsulfanylphenoxy)methyl]aniline;3-[(4-methylsulfonylphenoxy)methyl]aniline is sourced from PubChem (CID 158657006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).