4-methoxy-2-phenylsulfanyl-5-(phenylsulfanylmethoxy)aniline

C20H19NO2S2 — CID 10361760

IUPAC4-methoxy-2-phenylsulfanyl-5-(phenylsulfanylmethoxy)aniline
SMILESCOc1cc(Sc2ccccc2)c(N)cc1OCSc1ccccc1
InChIInChI=1S/C20H19NO2S2/c1-22-18-13-20(25-16-10-6-3-7-11-16)17(21)12-19(18)23-14-24-15-8-4-2-5-9-15/h2-13H,14,21H2,1H3
InChIKeyPTZNWYNKZJGDNL-UHFFFAOYSA-N
MW369.51 g/mol
LogP5.56
Rot. Bonds7

About 4-methoxy-2-phenylsulfanyl-5-(phenylsulfanylmethoxy)aniline

4-methoxy-2-phenylsulfanyl-5-(phenylsulfanylmethoxy)aniline (PubChem CID 10361760) has the molecular formula C20H19NO2S2 and a molecular weight of 369.51 g/mol. Its IUPAC name is 4-methoxy-2-phenylsulfanyl-5-(phenylsulfanylmethoxy)aniline.

Molecular Properties

Compound Name4-methoxy-2-phenylsulfanyl-5-(phenylsulfanylmethoxy)aniline
PubChem CID10361760
Molecular FormulaC20H19NO2S2
Molecular Weight369.51 g/mol
Exact Mass369.09
IUPAC Name4-methoxy-2-phenylsulfanyl-5-(phenylsulfanylmethoxy)aniline
SMILESCOc1cc(Sc2ccccc2)c(N)cc1OCSc1ccccc1
InChIInChI=1S/C20H19NO2S2/c1-22-18-13-20(25-16-10-6-3-7-11-16)17(21)12-19(18)23-14-24-15-8-4-2-5-9-15/h2-13H,14,21H2,1H3
InChIKeyPTZNWYNKZJGDNL-UHFFFAOYSA-N
XLogP5.56
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.51
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-phenylsulfanyl-5-(phenylsulfanylmethoxy)aniline?
The IUPAC name of 4-methoxy-2-phenylsulfanyl-5-(phenylsulfanylmethoxy)aniline (CID 10361760) is 4-methoxy-2-phenylsulfanyl-5-(phenylsulfanylmethoxy)aniline.
What is the SMILES notation for 4-methoxy-2-phenylsulfanyl-5-(phenylsulfanylmethoxy)aniline?
The canonical SMILES for 4-methoxy-2-phenylsulfanyl-5-(phenylsulfanylmethoxy)aniline is COc1cc(Sc2ccccc2)c(N)cc1OCSc1ccccc1.
What is the InChIKey of 4-methoxy-2-phenylsulfanyl-5-(phenylsulfanylmethoxy)aniline?
The InChIKey is PTZNWYNKZJGDNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO2S2/c1-22-18-13-20(25-16-10-6-3-7-11-16)17(21)12-19(18)23-14-24-15-8-4-2-5-9-15/h2-13H,14,21H2,1H3.
What are the key properties of 4-methoxy-2-phenylsulfanyl-5-(phenylsulfanylmethoxy)aniline?
4-methoxy-2-phenylsulfanyl-5-(phenylsulfanylmethoxy)aniline has a molecular weight of 369.51 g/mol, XLogP of 5.56, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-phenylsulfanyl-5-(phenylsulfanylmethoxy)aniline is sourced from PubChem (CID 10361760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).