3-[(4-methoxyphenyl)methylsulfinyl]aniline

C14H15NO2S — CID 81181267

IUPAC3-[(4-methoxyphenyl)methylsulfinyl]aniline
SMILESCOc1ccc(CS(=O)c2cccc(N)c2)cc1
InChIInChI=1S/C14H15NO2S/c1-17-13-7-5-11(6-8-13)10-18(16)14-4-2-3-12(15)9-14/h2-9H,10,15H2,1H3
InChIKeySBKGCSRWOSVEAU-UHFFFAOYSA-N
MW261.35 g/mol
LogP2.59
Rot. Bonds4

About 3-[(4-methoxyphenyl)methylsulfinyl]aniline

3-[(4-methoxyphenyl)methylsulfinyl]aniline (PubChem CID 81181267) has the molecular formula C14H15NO2S and a molecular weight of 261.35 g/mol. Its IUPAC name is 3-[(4-methoxyphenyl)methylsulfinyl]aniline.

Molecular Properties

Compound Name3-[(4-methoxyphenyl)methylsulfinyl]aniline
PubChem CID81181267
Molecular FormulaC14H15NO2S
Molecular Weight261.35 g/mol
Exact Mass261.08
IUPAC Name3-[(4-methoxyphenyl)methylsulfinyl]aniline
SMILESCOc1ccc(CS(=O)c2cccc(N)c2)cc1
InChIInChI=1S/C14H15NO2S/c1-17-13-7-5-11(6-8-13)10-18(16)14-4-2-3-12(15)9-14/h2-9H,10,15H2,1H3
InChIKeySBKGCSRWOSVEAU-UHFFFAOYSA-N
XLogP2.59
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 52.59
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-[(4-methoxyphenyl)methylsulfinyl]aniline
CID 61368872
1-methoxy-4-[[(R)-phenylsulfinyl]methyl]benzene
CID 40517522
4-[(3-aminophenyl)sulfinylmethyl]phenol
CID 81181347
3-[(4-bromophenyl)methylsulfinyl]aniline
CID 81180098
3-[(3,4-dichlorophenyl)methylsulfinyl]aniline
CID 81181088
4-[(3-aminophenyl)sulfinylmethyl]benzonitrile
CID 81180375
3-(methoxymethylsulfinyl)aniline
CID 81180021
4-[(3-methylphenyl)sulfinylmethyl]aniline
CID 55138942
3-[(3-bromophenyl)methylsulfinyl]aniline
CID 81181362
1,2,3-trimethoxy-5-[(4-methoxyphenyl)methylsulfinyl]benzene
CID 10215306
2-[(4-methoxyphenyl)methylsulfinyl]-6-methylaniline
CID 81186594
2-[(4-methoxyphenyl)methylsulfinyl]-1,3-benzoxazol-5-amine
CID 61368276

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methoxyphenyl)methylsulfinyl]aniline?
The IUPAC name of 3-[(4-methoxyphenyl)methylsulfinyl]aniline (CID 81181267) is 3-[(4-methoxyphenyl)methylsulfinyl]aniline.
What is the SMILES notation for 3-[(4-methoxyphenyl)methylsulfinyl]aniline?
The canonical SMILES for 3-[(4-methoxyphenyl)methylsulfinyl]aniline is COc1ccc(CS(=O)c2cccc(N)c2)cc1.
What is the InChIKey of 3-[(4-methoxyphenyl)methylsulfinyl]aniline?
The InChIKey is SBKGCSRWOSVEAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO2S/c1-17-13-7-5-11(6-8-13)10-18(16)14-4-2-3-12(15)9-14/h2-9H,10,15H2,1H3.
What are the key properties of 3-[(4-methoxyphenyl)methylsulfinyl]aniline?
3-[(4-methoxyphenyl)methylsulfinyl]aniline has a molecular weight of 261.35 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methoxyphenyl)methylsulfinyl]aniline is sourced from PubChem (CID 81181267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).