2-methylsulfanylethyl 2-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate

C17H22N2O2S — CID 66773203

IUPAC2-methylsulfanylethyl 2-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate
SMILESCSCCOC(=O)n1ccnc1[C@@H](C)c1cccc(C)c1C
InChIInChI=1S/C17H22N2O2S/c1-12-6-5-7-15(13(12)2)14(3)16-18-8-9-19(16)17(20)21-10-11-22-4/h5-9,14H,10-11H2,1-4H3/t14-/m0/s1
InChIKeyLCCFLSXDZLNROC-AWEZNQCLSA-N
MW318.44 g/mol
LogP4.00
Rot. Bonds5

About 2-methylsulfanylethyl 2-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate

2-methylsulfanylethyl 2-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate (PubChem CID 66773203) has the molecular formula C17H22N2O2S and a molecular weight of 318.44 g/mol. Its IUPAC name is 2-methylsulfanylethyl 2-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate.

Molecular Properties

Compound Name2-methylsulfanylethyl 2-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate
PubChem CID66773203
Molecular FormulaC17H22N2O2S
Molecular Weight318.44 g/mol
Exact Mass318.14
IUPAC Name2-methylsulfanylethyl 2-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate
SMILESCSCCOC(=O)n1ccnc1[C@@H](C)c1cccc(C)c1C
InChIInChI=1S/C17H22N2O2S/c1-12-6-5-7-15(13(12)2)14(3)16-18-8-9-19(16)17(20)21-10-11-22-4/h5-9,14H,10-11H2,1-4H3/t14-/m0/s1
InChIKeyLCCFLSXDZLNROC-AWEZNQCLSA-N
XLogP4.00
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methylphenyl)ethyl 2-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate
CID 68676617
2,2,2-trifluoroethyl 2-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate
CID 66771119
2-ethylbutyl 2-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate
CID 66771691
2-(4-chlorophenyl)ethyl 2-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate
CID 66771474
(4-methylphenyl)methyl 2-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate
CID 66771564
(3,4-dimethylphenyl)methyl 2-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate
CID 66771479
(2,4-dimethylphenyl)methyl 2-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate
CID 66771683
(4-butylphenyl)methyl 2-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate
CID 66771496
(3,4-dichlorophenyl)methyl 2-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate
CID 66771492
(3-ethoxyphenyl)methyl 2-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate
CID 66775201
(2,5-difluoro-4-methylphenyl)methyl 2-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate
CID 66771596
[2-[1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]methyl 2-methylpropanoate
CID 66771153

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanylethyl 2-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate?
The IUPAC name of 2-methylsulfanylethyl 2-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate (CID 66773203) is 2-methylsulfanylethyl 2-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate.
What is the SMILES notation for 2-methylsulfanylethyl 2-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate?
The canonical SMILES for 2-methylsulfanylethyl 2-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate is CSCCOC(=O)n1ccnc1[C@@H](C)c1cccc(C)c1C.
What is the InChIKey of 2-methylsulfanylethyl 2-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate?
The InChIKey is LCCFLSXDZLNROC-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H22N2O2S/c1-12-6-5-7-15(13(12)2)14(3)16-18-8-9-19(16)17(20)21-10-11-22-4/h5-9,14H,10-11H2,1-4H3/t14-/m0/s1.
What are the key properties of 2-methylsulfanylethyl 2-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate?
2-methylsulfanylethyl 2-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate has a molecular weight of 318.44 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanylethyl 2-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate is sourced from PubChem (CID 66773203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).