4-(phenylmethoxymethylsulfinyl)aniline

C14H15NO2S — CID 102940390

IUPAC4-(phenylmethoxymethylsulfinyl)aniline
SMILESNc1ccc(S(=O)COCc2ccccc2)cc1
InChIInChI=1S/C14H15NO2S/c15-13-6-8-14(9-7-13)18(16)11-17-10-12-4-2-1-3-5-12/h1-9H,10-11,15H2
InChIKeyHJCFETIAYZPWSU-UHFFFAOYSA-N
MW261.35 g/mol
LogP2.55
Rot. Bonds5

About 4-(phenylmethoxymethylsulfinyl)aniline

4-(phenylmethoxymethylsulfinyl)aniline (PubChem CID 102940390) has the molecular formula C14H15NO2S and a molecular weight of 261.35 g/mol. Its IUPAC name is 4-(phenylmethoxymethylsulfinyl)aniline.

Molecular Properties

Compound Name4-(phenylmethoxymethylsulfinyl)aniline
PubChem CID102940390
Molecular FormulaC14H15NO2S
Molecular Weight261.35 g/mol
Exact Mass261.08
IUPAC Name4-(phenylmethoxymethylsulfinyl)aniline
SMILESNc1ccc(S(=O)COCc2ccccc2)cc1
InChIInChI=1S/C14H15NO2S/c15-13-6-8-14(9-7-13)18(16)11-17-10-12-4-2-1-3-5-12/h1-9H,10-11,15H2
InChIKeyHJCFETIAYZPWSU-UHFFFAOYSA-N
XLogP2.55
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(phenylmethoxymethyl)aniline
CID 11701294
1-fluoro-3-(phenylmethoxymethylsulfinyl)benzene
CID 102940814
4-(3-phenylpropylsulfinyl)aniline
CID 61369035
4-methoxy-2-(phenylmethoxymethylsulfinyl)aniline
CID 102941211
4-phenylmethoxyaniline
CID 159966727
4-(4-phenylbutoxymethyl)aniline
CID 114332885
CID 66734377
CID 66734377
2-[2-[(4-aminophenyl)methoxymethyl]phenyl]acetic acid
CID 115460495
phenylmethoxymethyl 2-(4-aminophenoxy)acetate
CID 102940304
2-[(4-aminophenyl)methoxy]-N-benzylacetamide
CID 28973831
benzyl benzenesulfinate
CID 14197759
CID 158339073
CID 158339073

Frequently Asked Questions

What is the IUPAC name of 4-(phenylmethoxymethylsulfinyl)aniline?
The IUPAC name of 4-(phenylmethoxymethylsulfinyl)aniline (CID 102940390) is 4-(phenylmethoxymethylsulfinyl)aniline.
What is the SMILES notation for 4-(phenylmethoxymethylsulfinyl)aniline?
The canonical SMILES for 4-(phenylmethoxymethylsulfinyl)aniline is Nc1ccc(S(=O)COCc2ccccc2)cc1.
What is the InChIKey of 4-(phenylmethoxymethylsulfinyl)aniline?
The InChIKey is HJCFETIAYZPWSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO2S/c15-13-6-8-14(9-7-13)18(16)11-17-10-12-4-2-1-3-5-12/h1-9H,10-11,15H2.
What are the key properties of 4-(phenylmethoxymethylsulfinyl)aniline?
4-(phenylmethoxymethylsulfinyl)aniline has a molecular weight of 261.35 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(phenylmethoxymethylsulfinyl)aniline is sourced from PubChem (CID 102940390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).