5-methyl-2-[2-(1-methylimidazol-2-yl)ethylsulfinyl]aniline

C13H17N3OS — CID 114533054

IUPAC5-methyl-2-[2-(1-methylimidazol-2-yl)ethylsulfinyl]aniline
SMILESCc1ccc(S(=O)CCc2nccn2C)c(N)c1
InChIInChI=1S/C13H17N3OS/c1-10-3-4-12(11(14)9-10)18(17)8-5-13-15-6-7-16(13)2/h3-4,6-7,9H,5,8,14H2,1-2H3
InChIKeyIKYKEROPQNRNGO-UHFFFAOYSA-N
MW263.37 g/mol
LogP1.66
Rot. Bonds4

About 5-methyl-2-[2-(1-methylimidazol-2-yl)ethylsulfinyl]aniline

5-methyl-2-[2-(1-methylimidazol-2-yl)ethylsulfinyl]aniline (PubChem CID 114533054) has the molecular formula C13H17N3OS and a molecular weight of 263.37 g/mol. Its IUPAC name is 5-methyl-2-[2-(1-methylimidazol-2-yl)ethylsulfinyl]aniline.

Molecular Properties

Compound Name5-methyl-2-[2-(1-methylimidazol-2-yl)ethylsulfinyl]aniline
PubChem CID114533054
Molecular FormulaC13H17N3OS
Molecular Weight263.37 g/mol
Exact Mass263.11
IUPAC Name5-methyl-2-[2-(1-methylimidazol-2-yl)ethylsulfinyl]aniline
SMILESCc1ccc(S(=O)CCc2nccn2C)c(N)c1
InChIInChI=1S/C13H17N3OS/c1-10-3-4-12(11(14)9-10)18(17)8-5-13-15-6-7-16(13)2/h3-4,6-7,9H,5,8,14H2,1-2H3
InChIKeyIKYKEROPQNRNGO-UHFFFAOYSA-N
XLogP1.66
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.37
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4-methyl-N-[2-(1-methylimidazol-2-yl)ethyl]benzenesulfonamide
CID 61214867
2-[2-(4-fluorophenyl)sulfinylethyl]-1-methylimidazole
CID 114532219
4-methyl-2-[(1-methylimidazol-2-yl)methoxy]aniline
CID 39201519
4-fluoro-3-[2-(1-methylimidazol-2-yl)ethylsulfinyl]benzoic acid
CID 114530978
methanamine;1-methyl-2-propylimidazole
CID 164902083
5-methyl-2-N-[2-(1-methylimidazol-2-yl)ethyl]pyridine-2,3-diamine
CID 66278222
azane;1-methyl-2-propylimidazole
CID 174525892
1-methyl-2-[3-(1-methylimidazol-2-yl)propyl]imidazole
CID 67392091
2-fluoro-5-methyl-N-[2-(1-methylimidazol-2-yl)ethyl]aniline
CID 114527506
1-(2-fluoro-4-methylphenyl)-2-(1-methylimidazol-2-yl)ethanone
CID 115784443
1-(4-aminophenyl)-3-(1-methylimidazol-2-yl)propan-1-one
CID 114533179
1-(1-methylimidazol-2-yl)-5-(4-methylphenyl)pentan-3-one
CID 105133851

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[2-(1-methylimidazol-2-yl)ethylsulfinyl]aniline?
The IUPAC name of 5-methyl-2-[2-(1-methylimidazol-2-yl)ethylsulfinyl]aniline (CID 114533054) is 5-methyl-2-[2-(1-methylimidazol-2-yl)ethylsulfinyl]aniline.
What is the SMILES notation for 5-methyl-2-[2-(1-methylimidazol-2-yl)ethylsulfinyl]aniline?
The canonical SMILES for 5-methyl-2-[2-(1-methylimidazol-2-yl)ethylsulfinyl]aniline is Cc1ccc(S(=O)CCc2nccn2C)c(N)c1.
What is the InChIKey of 5-methyl-2-[2-(1-methylimidazol-2-yl)ethylsulfinyl]aniline?
The InChIKey is IKYKEROPQNRNGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3OS/c1-10-3-4-12(11(14)9-10)18(17)8-5-13-15-6-7-16(13)2/h3-4,6-7,9H,5,8,14H2,1-2H3.
What are the key properties of 5-methyl-2-[2-(1-methylimidazol-2-yl)ethylsulfinyl]aniline?
5-methyl-2-[2-(1-methylimidazol-2-yl)ethylsulfinyl]aniline has a molecular weight of 263.37 g/mol, XLogP of 1.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[2-(1-methylimidazol-2-yl)ethylsulfinyl]aniline is sourced from PubChem (CID 114533054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).