4-amino-5-phenylsulfanyl-2-(phenylsulfanylmethoxy)phenol

C19H17NO2S2 — CID 10428302

IUPAC4-amino-5-phenylsulfanyl-2-(phenylsulfanylmethoxy)phenol
SMILESNc1cc(OCSc2ccccc2)c(O)cc1Sc1ccccc1
InChIInChI=1S/C19H17NO2S2/c20-16-11-18(22-13-23-14-7-3-1-4-8-14)17(21)12-19(16)24-15-9-5-2-6-10-15/h1-12,21H,13,20H2
InChIKeyJVGLAPUMVZNUFW-UHFFFAOYSA-N
MW355.48 g/mol
LogP5.25
Rot. Bonds6

About 4-amino-5-phenylsulfanyl-2-(phenylsulfanylmethoxy)phenol

4-amino-5-phenylsulfanyl-2-(phenylsulfanylmethoxy)phenol (PubChem CID 10428302) has the molecular formula C19H17NO2S2 and a molecular weight of 355.48 g/mol. Its IUPAC name is 4-amino-5-phenylsulfanyl-2-(phenylsulfanylmethoxy)phenol.

Molecular Properties

Compound Name4-amino-5-phenylsulfanyl-2-(phenylsulfanylmethoxy)phenol
PubChem CID10428302
Molecular FormulaC19H17NO2S2
Molecular Weight355.48 g/mol
Exact Mass355.07
IUPAC Name4-amino-5-phenylsulfanyl-2-(phenylsulfanylmethoxy)phenol
SMILESNc1cc(OCSc2ccccc2)c(O)cc1Sc1ccccc1
InChIInChI=1S/C19H17NO2S2/c20-16-11-18(22-13-23-14-7-3-1-4-8-14)17(21)12-19(16)24-15-9-5-2-6-10-15/h1-12,21H,13,20H2
InChIKeyJVGLAPUMVZNUFW-UHFFFAOYSA-N
XLogP5.25
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.48
LogP ≤ 55.25
H-Bond Donors ≤ 52
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'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-5-phenylsulfanyl-2-(phenylsulfanylmethoxy)phenol?
The IUPAC name of 4-amino-5-phenylsulfanyl-2-(phenylsulfanylmethoxy)phenol (CID 10428302) is 4-amino-5-phenylsulfanyl-2-(phenylsulfanylmethoxy)phenol.
What is the SMILES notation for 4-amino-5-phenylsulfanyl-2-(phenylsulfanylmethoxy)phenol?
The canonical SMILES for 4-amino-5-phenylsulfanyl-2-(phenylsulfanylmethoxy)phenol is Nc1cc(OCSc2ccccc2)c(O)cc1Sc1ccccc1.
What is the InChIKey of 4-amino-5-phenylsulfanyl-2-(phenylsulfanylmethoxy)phenol?
The InChIKey is JVGLAPUMVZNUFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO2S2/c20-16-11-18(22-13-23-14-7-3-1-4-8-14)17(21)12-19(16)24-15-9-5-2-6-10-15/h1-12,21H,13,20H2.
What are the key properties of 4-amino-5-phenylsulfanyl-2-(phenylsulfanylmethoxy)phenol?
4-amino-5-phenylsulfanyl-2-(phenylsulfanylmethoxy)phenol has a molecular weight of 355.48 g/mol, XLogP of 5.25, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-phenylsulfanyl-2-(phenylsulfanylmethoxy)phenol is sourced from PubChem (CID 10428302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).