3-[2-(3-methylphenyl)sulfinylethoxy]aniline

C15H17NO2S — CID 61288690

IUPAC3-[2-(3-methylphenyl)sulfinylethoxy]aniline
SMILESCc1cccc(S(=O)CCOc2cccc(N)c2)c1
InChIInChI=1S/C15H17NO2S/c1-12-4-2-7-15(10-12)19(17)9-8-18-14-6-3-5-13(16)11-14/h2-7,10-11H,8-9,16H2,1H3
InChIKeyVLGKBKMQIMOHRN-UHFFFAOYSA-N
MW275.37 g/mol
LogP2.76
Rot. Bonds5

About 3-[2-(3-methylphenyl)sulfinylethoxy]aniline

3-[2-(3-methylphenyl)sulfinylethoxy]aniline (PubChem CID 61288690) has the molecular formula C15H17NO2S and a molecular weight of 275.37 g/mol. Its IUPAC name is 3-[2-(3-methylphenyl)sulfinylethoxy]aniline.

Molecular Properties

Compound Name3-[2-(3-methylphenyl)sulfinylethoxy]aniline
PubChem CID61288690
Molecular FormulaC15H17NO2S
Molecular Weight275.37 g/mol
Exact Mass275.10
IUPAC Name3-[2-(3-methylphenyl)sulfinylethoxy]aniline
SMILESCc1cccc(S(=O)CCOc2cccc(N)c2)c1
InChIInChI=1S/C15H17NO2S/c1-12-4-2-7-15(10-12)19(17)9-8-18-14-6-3-5-13(16)11-14/h2-7,10-11H,8-9,16H2,1H3
InChIKeyVLGKBKMQIMOHRN-UHFFFAOYSA-N
XLogP2.76
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 52.76
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

3-[2-(4-methylphenyl)sulfinylethoxy]aniline
CID 61303191
4-[2-(3-methylphenyl)sulfinylethoxy]aniline
CID 61289269
3-[2-(3-methoxyphenyl)sulfinylethoxy]aniline
CID 61302237
3-[2-(2,3-dihydro-1H-inden-5-ylsulfinyl)ethoxy]aniline
CID 61288016
3-[4-(3-methylphenoxy)butoxy]aniline
CID 39109349
3-(2-ethylsulfinylethoxy)aniline
CID 61303448
3-[2-(4-nitrophenyl)sulfinylethoxy]aniline
CID 61289040
3-[3-(3-methylphenyl)sulfanylpropoxy]aniline
CID 61243243
4-(3-methylphenyl)sulfinylbutan-2-amine
CID 64654610
4-(3-methylphenyl)sulfinylbutan-1-amine
CID 81333367
4-methyl-3-(2-phenoxyethylsulfinyl)aniline
CID 81191188
4-[(3-methylphenyl)sulfinylmethyl]aniline
CID 55138942

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-methylphenyl)sulfinylethoxy]aniline?
The IUPAC name of 3-[2-(3-methylphenyl)sulfinylethoxy]aniline (CID 61288690) is 3-[2-(3-methylphenyl)sulfinylethoxy]aniline.
What is the SMILES notation for 3-[2-(3-methylphenyl)sulfinylethoxy]aniline?
The canonical SMILES for 3-[2-(3-methylphenyl)sulfinylethoxy]aniline is Cc1cccc(S(=O)CCOc2cccc(N)c2)c1.
What is the InChIKey of 3-[2-(3-methylphenyl)sulfinylethoxy]aniline?
The InChIKey is VLGKBKMQIMOHRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO2S/c1-12-4-2-7-15(10-12)19(17)9-8-18-14-6-3-5-13(16)11-14/h2-7,10-11H,8-9,16H2,1H3.
What are the key properties of 3-[2-(3-methylphenyl)sulfinylethoxy]aniline?
3-[2-(3-methylphenyl)sulfinylethoxy]aniline has a molecular weight of 275.37 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-methylphenyl)sulfinylethoxy]aniline is sourced from PubChem (CID 61288690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).