2-[2-(1-methylimidazol-2-yl)sulfanylethoxy]aniline

C12H15N3OS — CID 43174485

IUPAC2-[2-(1-methylimidazol-2-yl)sulfanylethoxy]aniline
SMILESCn1ccnc1SCCOc1ccccc1N
InChIInChI=1S/C12H15N3OS/c1-15-7-6-14-12(15)17-9-8-16-11-5-3-2-4-10(11)13/h2-7H,8-9,13H2,1H3
InChIKeyBUNPZTPUGPEZKW-UHFFFAOYSA-N
MW249.34 g/mol
LogP2.17
Rot. Bonds5

About 2-[2-(1-methylimidazol-2-yl)sulfanylethoxy]aniline

2-[2-(1-methylimidazol-2-yl)sulfanylethoxy]aniline (PubChem CID 43174485) has the molecular formula C12H15N3OS and a molecular weight of 249.34 g/mol. Its IUPAC name is 2-[2-(1-methylimidazol-2-yl)sulfanylethoxy]aniline.

Molecular Properties

Compound Name2-[2-(1-methylimidazol-2-yl)sulfanylethoxy]aniline
PubChem CID43174485
Molecular FormulaC12H15N3OS
Molecular Weight249.34 g/mol
Exact Mass249.09
IUPAC Name2-[2-(1-methylimidazol-2-yl)sulfanylethoxy]aniline
SMILESCn1ccnc1SCCOc1ccccc1N
InChIInChI=1S/C12H15N3OS/c1-15-7-6-14-12(15)17-9-8-16-11-5-3-2-4-10(11)13/h2-7H,8-9,13H2,1H3
InChIKeyBUNPZTPUGPEZKW-UHFFFAOYSA-N
XLogP2.17
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-2-[3-(2-methylphenoxy)propylsulfanyl]imidazole
CID 47448835
3-[3-(1-methylimidazol-2-yl)sulfanylpropoxy]aniline
CID 43366255
2-[2-(4-propan-2-ylphenyl)sulfanylethoxy]aniline
CID 43174497
(1S)-3-(1-methylimidazol-2-yl)sulfanyl-1-phenylpropan-1-ol
CID 94830596
2-[2-(3-methylphenyl)sulfanylethoxy]aniline
CID 61243430
N-[2-(1-methylimidazol-2-yl)sulfanylethyl]benzenesulfonamide
CID 51204540
2-[2-(2-fluorophenyl)sulfanylethoxy]aniline
CID 43174494
2-[3-(3,4-dimethylphenoxy)propylsulfanyl]-1-methylimidazole
CID 47166851
1-methyl-2-[(2-methylphenyl)methylsulfanyl]imidazole
CID 5063073
ethyl 3-(1-methylimidazol-2-yl)sulfanylpropanoate
CID 43242889
3-[3-(2-aminophenoxy)propylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
CID 62883033
2-amino-4-(1-methylimidazol-2-yl)sulfanyl-2-phenylbutanamide
CID 116694595

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-methylimidazol-2-yl)sulfanylethoxy]aniline?
The IUPAC name of 2-[2-(1-methylimidazol-2-yl)sulfanylethoxy]aniline (CID 43174485) is 2-[2-(1-methylimidazol-2-yl)sulfanylethoxy]aniline.
What is the SMILES notation for 2-[2-(1-methylimidazol-2-yl)sulfanylethoxy]aniline?
The canonical SMILES for 2-[2-(1-methylimidazol-2-yl)sulfanylethoxy]aniline is Cn1ccnc1SCCOc1ccccc1N.
What is the InChIKey of 2-[2-(1-methylimidazol-2-yl)sulfanylethoxy]aniline?
The InChIKey is BUNPZTPUGPEZKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3OS/c1-15-7-6-14-12(15)17-9-8-16-11-5-3-2-4-10(11)13/h2-7H,8-9,13H2,1H3.
What are the key properties of 2-[2-(1-methylimidazol-2-yl)sulfanylethoxy]aniline?
2-[2-(1-methylimidazol-2-yl)sulfanylethoxy]aniline has a molecular weight of 249.34 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-methylimidazol-2-yl)sulfanylethoxy]aniline is sourced from PubChem (CID 43174485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).