3-phenylsulfanyloxyaniline

C12H11NOS — CID 144787948

IUPAC3-phenylsulfanyloxyaniline
SMILESNc1cccc(OSc2ccccc2)c1
InChIInChI=1S/C12H11NOS/c13-10-5-4-6-11(9-10)14-15-12-7-2-1-3-8-12/h1-9H,13H2
InChIKeyOINUHDQMHOZGTH-UHFFFAOYSA-N
MW217.29 g/mol
LogP3.35
Rot. Bonds3

About 3-phenylsulfanyloxyaniline

3-phenylsulfanyloxyaniline (PubChem CID 144787948) has the molecular formula C12H11NOS and a molecular weight of 217.29 g/mol. Its IUPAC name is 3-phenylsulfanyloxyaniline.

Molecular Properties

Compound Name3-phenylsulfanyloxyaniline
PubChem CID144787948
Molecular FormulaC12H11NOS
Molecular Weight217.29 g/mol
Exact Mass217.06
IUPAC Name3-phenylsulfanyloxyaniline
SMILESNc1cccc(OSc2ccccc2)c1
InChIInChI=1S/C12H11NOS/c13-10-5-4-6-11(9-10)14-15-12-7-2-1-3-8-12/h1-9H,13H2
InChIKeyOINUHDQMHOZGTH-UHFFFAOYSA-N
XLogP3.35
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.29
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-phenylsulfanyloxynaphthalene
CID 102594920
3-(3-phenoxyphenoxy)aniline
CID 68727404
3-[2-(3-aminophenoxy)phenoxy]aniline
CID 22184040
3-[3,5-bis(3-aminophenoxy)phenoxy]aniline
CID 19698881
1-chloro-4-phenylsulfanyloxybenzene
CID 150643936
3-[2-(3-phenoxyphenoxy)phenoxy]aniline
CID 141038666
3-[(3-aminophenyl)disulfanyl]aniline
CID 11172703
3-methoxyaniline;sulfane
CID 174447811
3-[3-[4-[4-[4-[4-[3-(3-aminophenoxy)phenoxy]phenoxy]phenoxy]phenoxy]phenoxy]phenoxy]aniline
CID 22338635
tris(3-aminophenyl) phosphite
CID 21288374
(3-aminophenoxy)-oxo-phenylphosphanium
CID 67417631
3-[4-(3-aminophenoxy)naphthalen-1-yl]oxyaniline
CID 66887751

Frequently Asked Questions

What is the IUPAC name of 3-phenylsulfanyloxyaniline?
The IUPAC name of 3-phenylsulfanyloxyaniline (CID 144787948) is 3-phenylsulfanyloxyaniline.
What is the SMILES notation for 3-phenylsulfanyloxyaniline?
The canonical SMILES for 3-phenylsulfanyloxyaniline is Nc1cccc(OSc2ccccc2)c1.
What is the InChIKey of 3-phenylsulfanyloxyaniline?
The InChIKey is OINUHDQMHOZGTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NOS/c13-10-5-4-6-11(9-10)14-15-12-7-2-1-3-8-12/h1-9H,13H2.
What are the key properties of 3-phenylsulfanyloxyaniline?
3-phenylsulfanyloxyaniline has a molecular weight of 217.29 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylsulfanyloxyaniline is sourced from PubChem (CID 144787948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).