3-(methylsulfinylmethyl)aniline

C8H11NOS — CID 54593710

IUPAC3-(methylsulfinylmethyl)aniline
SMILESCS(=O)Cc1cccc(N)c1
InChIInChI=1S/C8H11NOS/c1-11(10)6-7-3-2-4-8(9)5-7/h2-5H,6,9H2,1H3
InChIKeyDGNXUJQUNDWVAK-UHFFFAOYSA-N
MW169.25 g/mol
LogP1.15
Rot. Bonds2

About 3-(methylsulfinylmethyl)aniline

3-(methylsulfinylmethyl)aniline (PubChem CID 54593710) has the molecular formula C8H11NOS and a molecular weight of 169.25 g/mol. Its IUPAC name is 3-(methylsulfinylmethyl)aniline.

Molecular Properties

Compound Name3-(methylsulfinylmethyl)aniline
PubChem CID54593710
Molecular FormulaC8H11NOS
Molecular Weight169.25 g/mol
Exact Mass169.06
IUPAC Name3-(methylsulfinylmethyl)aniline
SMILESCS(=O)Cc1cccc(N)c1
InChIInChI=1S/C8H11NOS/c1-11(10)6-7-3-2-4-8(9)5-7/h2-5H,6,9H2,1H3
InChIKeyDGNXUJQUNDWVAK-UHFFFAOYSA-N
XLogP1.15
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.25
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3-aminophenyl)methanesulfinic acid
CID 19043009
(3-aminophenyl)methanesulfinyl iodide
CID 130291794
1-(3-aminophenyl)-N-methylmethanesulfinamide
CID 145497836
3-(2-methoxyethylsulfinylmethyl)aniline
CID 54594034
3-[(2,6-dichlorophenyl)sulfinylmethyl]aniline
CID 113318169
1-(3-aminophenyl)-N-(3-methoxypropyl)methanesulfinamide
CID 145497669
3-(3-aminophenyl)-N-(2-methylsulfinylethyl)propanamide
CID 113479619
3-[(3-bromophenyl)methylsulfinyl]aniline
CID 81181362
3-(chloromethyl)aniline
CID 18329590
3-(aminomethyl)aniline;dihydrochloride
CID 23346995
2-phenylethyl 3-(methylsulfinylmethyl)benzoate
CID 134003713
ethane;3-propylaniline;vanadium
CID 143596420

Frequently Asked Questions

What is the IUPAC name of 3-(methylsulfinylmethyl)aniline?
The IUPAC name of 3-(methylsulfinylmethyl)aniline (CID 54593710) is 3-(methylsulfinylmethyl)aniline.
What is the SMILES notation for 3-(methylsulfinylmethyl)aniline?
The canonical SMILES for 3-(methylsulfinylmethyl)aniline is CS(=O)Cc1cccc(N)c1.
What is the InChIKey of 3-(methylsulfinylmethyl)aniline?
The InChIKey is DGNXUJQUNDWVAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NOS/c1-11(10)6-7-3-2-4-8(9)5-7/h2-5H,6,9H2,1H3.
What are the key properties of 3-(methylsulfinylmethyl)aniline?
3-(methylsulfinylmethyl)aniline has a molecular weight of 169.25 g/mol, XLogP of 1.15, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylsulfinylmethyl)aniline is sourced from PubChem (CID 54593710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).