4-[(3-aminophenyl)sulfinylmethyl]phenol

C13H13NO2S — CID 81181347

IUPAC4-[(3-aminophenyl)sulfinylmethyl]phenol
SMILESNc1cccc(S(=O)Cc2ccc(O)cc2)c1
InChIInChI=1S/C13H13NO2S/c14-11-2-1-3-13(8-11)17(16)9-10-4-6-12(15)7-5-10/h1-8,15H,9,14H2
InChIKeyXUSZLASAUMQXHF-UHFFFAOYSA-N
MW247.32 g/mol
LogP2.28
Rot. Bonds3

About 4-[(3-aminophenyl)sulfinylmethyl]phenol

4-[(3-aminophenyl)sulfinylmethyl]phenol (PubChem CID 81181347) has the molecular formula C13H13NO2S and a molecular weight of 247.32 g/mol. Its IUPAC name is 4-[(3-aminophenyl)sulfinylmethyl]phenol.

Molecular Properties

Compound Name4-[(3-aminophenyl)sulfinylmethyl]phenol
PubChem CID81181347
Molecular FormulaC13H13NO2S
Molecular Weight247.32 g/mol
Exact Mass247.07
IUPAC Name4-[(3-aminophenyl)sulfinylmethyl]phenol
SMILESNc1cccc(S(=O)Cc2ccc(O)cc2)c1
InChIInChI=1S/C13H13NO2S/c14-11-2-1-3-13(8-11)17(16)9-10-4-6-12(15)7-5-10/h1-8,15H,9,14H2
InChIKeyXUSZLASAUMQXHF-UHFFFAOYSA-N
XLogP2.28
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-bromophenyl)methylsulfinyl]aniline
CID 81180098
3-[(3,4-dichlorophenyl)methylsulfinyl]aniline
CID 81181088
4-[(3-aminophenyl)sulfinylmethyl]benzonitrile
CID 81180375
3-[(4-methoxyphenyl)methylsulfinyl]aniline
CID 81181267
3-[(3-bromophenyl)methylsulfinyl]aniline
CID 81181362
4-[(3-methylphenyl)sulfinylmethyl]aniline
CID 55138942
3-[(2,6-difluorophenyl)methylsulfinyl]aniline
CID 114935213
2-(3-aminophenyl)sulfinylacetamide
CID 81180355
4-[(3-amino-2-methylphenyl)sulfinylmethyl]phenol
CID 81191302
3-(2-phenylethylsulfinyl)aniline
CID 81180374
3-(3-aminophenyl)sulfinylsulfinylaniline
CID 102249291
3-(methoxymethylsulfinyl)aniline
CID 81180021

Frequently Asked Questions

What is the IUPAC name of 4-[(3-aminophenyl)sulfinylmethyl]phenol?
The IUPAC name of 4-[(3-aminophenyl)sulfinylmethyl]phenol (CID 81181347) is 4-[(3-aminophenyl)sulfinylmethyl]phenol.
What is the SMILES notation for 4-[(3-aminophenyl)sulfinylmethyl]phenol?
The canonical SMILES for 4-[(3-aminophenyl)sulfinylmethyl]phenol is Nc1cccc(S(=O)Cc2ccc(O)cc2)c1.
What is the InChIKey of 4-[(3-aminophenyl)sulfinylmethyl]phenol?
The InChIKey is XUSZLASAUMQXHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2S/c14-11-2-1-3-13(8-11)17(16)9-10-4-6-12(15)7-5-10/h1-8,15H,9,14H2.
What are the key properties of 4-[(3-aminophenyl)sulfinylmethyl]phenol?
4-[(3-aminophenyl)sulfinylmethyl]phenol has a molecular weight of 247.32 g/mol, XLogP of 2.28, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-aminophenyl)sulfinylmethyl]phenol is sourced from PubChem (CID 81181347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).