3-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]aniline

C14H16N2O3S — CID 103174682

IUPAC3-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]aniline
SMILESCOc1ccnc(CS(=O)c2cccc(N)c2)c1OC
InChIInChI=1S/C14H16N2O3S/c1-18-13-6-7-16-12(14(13)19-2)9-20(17)11-5-3-4-10(15)8-11/h3-8H,9,15H2,1-2H3
InChIKeyHFNCKKDKBWFMDQ-UHFFFAOYSA-N
MW292.36 g/mol
LogP1.99
Rot. Bonds5

About 3-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]aniline

3-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]aniline (PubChem CID 103174682) has the molecular formula C14H16N2O3S and a molecular weight of 292.36 g/mol. Its IUPAC name is 3-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]aniline.

Molecular Properties

Compound Name3-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]aniline
PubChem CID103174682
Molecular FormulaC14H16N2O3S
Molecular Weight292.36 g/mol
Exact Mass292.09
IUPAC Name3-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]aniline
SMILESCOc1ccnc(CS(=O)c2cccc(N)c2)c1OC
InChIInChI=1S/C14H16N2O3S/c1-18-13-6-7-16-12(14(13)19-2)9-20(17)11-5-3-4-10(15)8-11/h3-8H,9,15H2,1-2H3
InChIKeyHFNCKKDKBWFMDQ-UHFFFAOYSA-N
XLogP1.99
TPSA74.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-4-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]aniline
CID 103174756
3-[(3,4-dimethoxy-2-pyridinyl)methoxy]aniline
CID 103171961
3-[(4-methoxyphenyl)methylsulfinyl]aniline
CID 81181267
3-(methoxymethylsulfinyl)aniline
CID 81180021
4-chloro-3-[(3,4-dimethoxy-2-pyridinyl)methoxy]aniline
CID 103171993
2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]propanoic acid
CID 103173703
4-[(3,4-dimethoxy-2-pyridinyl)methoxy]-3,5-dimethylaniline
CID 103171992
3-methoxy-4-(pyrimidin-2-ylmethylsulfinyl)aniline
CID 81207355
5-chloro-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]-1-methylbenzimidazole
CID 70361530
2-(chloromethyl)-3,4-dimethoxypyridine
CID 5079722
2-[(3,4-dimethoxy-2-pyridinyl)methoxy]aniline
CID 103171960
N-[(3,4-dimethoxy-2-pyridinyl)methyl]-1-(3-ethyl-2-pyridinyl)methanamine
CID 103172673

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]aniline?
The IUPAC name of 3-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]aniline (CID 103174682) is 3-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]aniline.
What is the SMILES notation for 3-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]aniline?
The canonical SMILES for 3-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]aniline is COc1ccnc(CS(=O)c2cccc(N)c2)c1OC.
What is the InChIKey of 3-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]aniline?
The InChIKey is HFNCKKDKBWFMDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3S/c1-18-13-6-7-16-12(14(13)19-2)9-20(17)11-5-3-4-10(15)8-11/h3-8H,9,15H2,1-2H3.
What are the key properties of 3-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]aniline?
3-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]aniline has a molecular weight of 292.36 g/mol, XLogP of 1.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]aniline is sourced from PubChem (CID 103174682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).