5-(2-aminophenyl)sulfanyl-2-[(2-aminophenyl)sulfanylmethoxy]-4-nitrophenol

C19H17N3O4S2 — CID 10047473

IUPAC5-(2-aminophenyl)sulfanyl-2-[(2-aminophenyl)sulfanylmethoxy]-4-nitrophenol
SMILESNc1ccccc1SCOc1cc([N+](=O)[O-])c(Sc2ccccc2N)cc1O
InChIInChI=1S/C19H17N3O4S2/c20-12-5-1-3-7-17(12)27-11-26-16-9-14(22(24)25)19(10-15(16)23)28-18-8-4-2-6-13(18)21/h1-10,23H,11,20-21H2
InChIKeyGUHCRVYTOFIXNO-UHFFFAOYSA-N
MW415.50 g/mol
LogP4.74
Rot. Bonds7

About 5-(2-aminophenyl)sulfanyl-2-[(2-aminophenyl)sulfanylmethoxy]-4-nitrophenol

5-(2-aminophenyl)sulfanyl-2-[(2-aminophenyl)sulfanylmethoxy]-4-nitrophenol (PubChem CID 10047473) has the molecular formula C19H17N3O4S2 and a molecular weight of 415.50 g/mol. Its IUPAC name is 5-(2-aminophenyl)sulfanyl-2-[(2-aminophenyl)sulfanylmethoxy]-4-nitrophenol.

Molecular Properties

Compound Name5-(2-aminophenyl)sulfanyl-2-[(2-aminophenyl)sulfanylmethoxy]-4-nitrophenol
PubChem CID10047473
Molecular FormulaC19H17N3O4S2
Molecular Weight415.50 g/mol
Exact Mass415.07
IUPAC Name5-(2-aminophenyl)sulfanyl-2-[(2-aminophenyl)sulfanylmethoxy]-4-nitrophenol
SMILESNc1ccccc1SCOc1cc([N+](=O)[O-])c(Sc2ccccc2N)cc1O
InChIInChI=1S/C19H17N3O4S2/c20-12-5-1-3-7-17(12)27-11-26-16-9-14(22(24)25)19(10-15(16)23)28-18-8-4-2-6-13(18)21/h1-10,23H,11,20-21H2
InChIKeyGUHCRVYTOFIXNO-UHFFFAOYSA-N
XLogP4.74
TPSA124.64 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.50
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2-aminophenyl)sulfanyl-2-[(2-aminophenyl)sulfanylmethoxy]-4-nitrophenol?
The IUPAC name of 5-(2-aminophenyl)sulfanyl-2-[(2-aminophenyl)sulfanylmethoxy]-4-nitrophenol (CID 10047473) is 5-(2-aminophenyl)sulfanyl-2-[(2-aminophenyl)sulfanylmethoxy]-4-nitrophenol.
What is the SMILES notation for 5-(2-aminophenyl)sulfanyl-2-[(2-aminophenyl)sulfanylmethoxy]-4-nitrophenol?
The canonical SMILES for 5-(2-aminophenyl)sulfanyl-2-[(2-aminophenyl)sulfanylmethoxy]-4-nitrophenol is Nc1ccccc1SCOc1cc([N+](=O)[O-])c(Sc2ccccc2N)cc1O.
What is the InChIKey of 5-(2-aminophenyl)sulfanyl-2-[(2-aminophenyl)sulfanylmethoxy]-4-nitrophenol?
The InChIKey is GUHCRVYTOFIXNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O4S2/c20-12-5-1-3-7-17(12)27-11-26-16-9-14(22(24)25)19(10-15(16)23)28-18-8-4-2-6-13(18)21/h1-10,23H,11,20-21H2.
What are the key properties of 5-(2-aminophenyl)sulfanyl-2-[(2-aminophenyl)sulfanylmethoxy]-4-nitrophenol?
5-(2-aminophenyl)sulfanyl-2-[(2-aminophenyl)sulfanylmethoxy]-4-nitrophenol has a molecular weight of 415.50 g/mol, XLogP of 4.74, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-aminophenyl)sulfanyl-2-[(2-aminophenyl)sulfanylmethoxy]-4-nitrophenol is sourced from PubChem (CID 10047473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).