ethyl (2S)-2-[(5-ethyl-1H-imidazol-2-yl)sulfanyl]butanoate

C11H18N2O2S — CID 100634550

IUPACethyl (2S)-2-[(5-ethyl-1H-imidazol-2-yl)sulfanyl]butanoate
SMILESCCOC(=O)[C@H](CC)Sc1ncc(CC)[nH]1
InChIInChI=1S/C11H18N2O2S/c1-4-8-7-12-11(13-8)16-9(5-2)10(14)15-6-3/h7,9H,4-6H2,1-3H3,(H,12,13)/t9-/m0/s1
InChIKeyIQKMWILULDQJJN-VIFPVBQESA-N
MW242.34 g/mol
LogP2.41
Rot. Bonds6

About ethyl (2S)-2-[(5-ethyl-1H-imidazol-2-yl)sulfanyl]butanoate

ethyl (2S)-2-[(5-ethyl-1H-imidazol-2-yl)sulfanyl]butanoate (PubChem CID 100634550) has the molecular formula C11H18N2O2S and a molecular weight of 242.34 g/mol. Its IUPAC name is ethyl (2S)-2-[(5-ethyl-1H-imidazol-2-yl)sulfanyl]butanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[(5-ethyl-1H-imidazol-2-yl)sulfanyl]butanoate
PubChem CID100634550
Molecular FormulaC11H18N2O2S
Molecular Weight242.34 g/mol
Exact Mass242.11
IUPAC Nameethyl (2S)-2-[(5-ethyl-1H-imidazol-2-yl)sulfanyl]butanoate
SMILESCCOC(=O)[C@H](CC)Sc1ncc(CC)[nH]1
InChIInChI=1S/C11H18N2O2S/c1-4-8-7-12-11(13-8)16-9(5-2)10(14)15-6-3/h7,9H,4-6H2,1-3H3,(H,12,13)/t9-/m0/s1
InChIKeyIQKMWILULDQJJN-VIFPVBQESA-N
XLogP2.41
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.34
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl (2S)-2-[(5-ethyl-1H-imidazol-2-yl)sulfanyl]butanoate with MolForge

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Related Compounds

ethyl (2R)-2-[(5-ethyl-1H-imidazol-2-yl)sulfanyl]butanoate
CID 100634561
ethyl 2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanoate
CID 136630510
ethyl 2-[(2,6-dioxo-3,7-dihydropurin-8-yl)sulfanyl]butanoate
CID 16739694
ethyl (2S)-2-(4,6-diaminopyrimidin-2-yl)sulfanylbutanoate
CID 864590
ethyl 2-[[1-(2-hydroxyethyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]butanoate
CID 135731847
propan-2-yl 3-[(5-ethyl-1H-imidazol-2-yl)sulfanyl]propanoate
CID 166402293
ethyl (2S)-2-(4,6-dichloropyrimidin-2-yl)sulfanylbutanoate
CID 125472288
ethyl 2-[[1-(4-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]butanoate
CID 135487901
ethyl (2S)-2-[[1-(4-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]butanoate
CID 135833785
ethyl 2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]butanoate
CID 135482436
ethyl 2-(4-chlorophenyl)sulfanylbutanoate
CID 11345949
methyl 2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanoate
CID 136630511

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[(5-ethyl-1H-imidazol-2-yl)sulfanyl]butanoate?
The IUPAC name of ethyl (2S)-2-[(5-ethyl-1H-imidazol-2-yl)sulfanyl]butanoate (CID 100634550) is ethyl (2S)-2-[(5-ethyl-1H-imidazol-2-yl)sulfanyl]butanoate.
What is the SMILES notation for ethyl (2S)-2-[(5-ethyl-1H-imidazol-2-yl)sulfanyl]butanoate?
The canonical SMILES for ethyl (2S)-2-[(5-ethyl-1H-imidazol-2-yl)sulfanyl]butanoate is CCOC(=O)[C@H](CC)Sc1ncc(CC)[nH]1.
What is the InChIKey of ethyl (2S)-2-[(5-ethyl-1H-imidazol-2-yl)sulfanyl]butanoate?
The InChIKey is IQKMWILULDQJJN-VIFPVBQESA-N. The full InChI is InChI=1S/C11H18N2O2S/c1-4-8-7-12-11(13-8)16-9(5-2)10(14)15-6-3/h7,9H,4-6H2,1-3H3,(H,12,13)/t9-/m0/s1.
What are the key properties of ethyl (2S)-2-[(5-ethyl-1H-imidazol-2-yl)sulfanyl]butanoate?
ethyl (2S)-2-[(5-ethyl-1H-imidazol-2-yl)sulfanyl]butanoate has a molecular weight of 242.34 g/mol, XLogP of 2.41, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[(5-ethyl-1H-imidazol-2-yl)sulfanyl]butanoate is sourced from PubChem (CID 100634550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).