3-(cyclopropylmethoxymethylsulfinyl)-2-methylaniline

C12H17NO2S — CID 106931524

IUPAC3-(cyclopropylmethoxymethylsulfinyl)-2-methylaniline
SMILESCc1c(N)cccc1S(=O)COCC1CC1
InChIInChI=1S/C12H17NO2S/c1-9-11(13)3-2-4-12(9)16(14)8-15-7-10-5-6-10/h2-4,10H,5-8,13H2,1H3
InChIKeyRLLMWYLFMJENCQ-UHFFFAOYSA-N
MW239.34 g/mol
LogP2.07
Rot. Bonds5

About 3-(cyclopropylmethoxymethylsulfinyl)-2-methylaniline

3-(cyclopropylmethoxymethylsulfinyl)-2-methylaniline (PubChem CID 106931524) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is 3-(cyclopropylmethoxymethylsulfinyl)-2-methylaniline.

Molecular Properties

Compound Name3-(cyclopropylmethoxymethylsulfinyl)-2-methylaniline
PubChem CID106931524
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC Name3-(cyclopropylmethoxymethylsulfinyl)-2-methylaniline
SMILESCc1c(N)cccc1S(=O)COCC1CC1
InChIInChI=1S/C12H17NO2S/c1-9-11(13)3-2-4-12(9)16(14)8-15-7-10-5-6-10/h2-4,10H,5-8,13H2,1H3
InChIKeyRLLMWYLFMJENCQ-UHFFFAOYSA-N
XLogP2.07
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 52.07
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

5-Methanesulfonyl-2-methylaniline
CID 17511954
2-Methyl-3-(methylthio)benzenamine
CID 18408360
3-Methanesulfonyl-2-methylaniline
CID 63075534
2-Methyl-3-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]aniline
CID 79143684
2-Methyl-3-[2-(trifluoromethoxy)ethylsulfanyl]aniline
CID 79144089
2-Methyl-3-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]aniline
CID 79144488
3-(2-Fluoroethylsulfonyl)-2-methylaniline
CID 81190134
3-Difluoromethanesulfonyl-2-methylaniline
CID 81190140
4-Methyl-3-[2-(trifluoromethoxy)ethylsulfonyl]aniline
CID 81190189
2-Methyl-3-[3-(2,2,2-trifluoroethoxy)propylsulfinyl]aniline
CID 81190210
3-(3-Fluoropropylsulfinyl)-2-methylaniline
CID 81190213
4-Methyl-3-[2-(trifluoromethoxy)ethylsulfinyl]aniline
CID 81190345

Frequently Asked Questions

What is the IUPAC name of 3-(cyclopropylmethoxymethylsulfinyl)-2-methylaniline?
The IUPAC name of 3-(cyclopropylmethoxymethylsulfinyl)-2-methylaniline (CID 106931524) is 3-(cyclopropylmethoxymethylsulfinyl)-2-methylaniline.
What is the SMILES notation for 3-(cyclopropylmethoxymethylsulfinyl)-2-methylaniline?
The canonical SMILES for 3-(cyclopropylmethoxymethylsulfinyl)-2-methylaniline is Cc1c(N)cccc1S(=O)COCC1CC1.
What is the InChIKey of 3-(cyclopropylmethoxymethylsulfinyl)-2-methylaniline?
The InChIKey is RLLMWYLFMJENCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S/c1-9-11(13)3-2-4-12(9)16(14)8-15-7-10-5-6-10/h2-4,10H,5-8,13H2,1H3.
What are the key properties of 3-(cyclopropylmethoxymethylsulfinyl)-2-methylaniline?
3-(cyclopropylmethoxymethylsulfinyl)-2-methylaniline has a molecular weight of 239.34 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopropylmethoxymethylsulfinyl)-2-methylaniline is sourced from PubChem (CID 106931524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).