(3R,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]thiolan-2-one

C11H16N2OS — CID 14211049

IUPAC(3R,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]thiolan-2-one
SMILESCC[C@H]1C(=O)SC[C@@H]1Cc1cncn1C
InChIInChI=1S/C11H16N2OS/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2/h5,7-8,10H,3-4,6H2,1-2H3/t8-,10+/m0/s1
InChIKeyJEKWFJIPBJGBJT-WCBMZHEXSA-N
MW224.33 g/mol
LogP1.88
Rot. Bonds3

About (3R,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]thiolan-2-one

(3R,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]thiolan-2-one (PubChem CID 14211049) has the molecular formula C11H16N2OS and a molecular weight of 224.33 g/mol. Its IUPAC name is (3R,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]thiolan-2-one.

Molecular Properties

Compound Name(3R,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]thiolan-2-one
PubChem CID14211049
Molecular FormulaC11H16N2OS
Molecular Weight224.33 g/mol
Exact Mass224.10
IUPAC Name(3R,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]thiolan-2-one
SMILESCC[C@H]1C(=O)SC[C@@H]1Cc1cncn1C
InChIInChI=1S/C11H16N2OS/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2/h5,7-8,10H,3-4,6H2,1-2H3/t8-,10+/m0/s1
InChIKeyJEKWFJIPBJGBJT-WCBMZHEXSA-N
XLogP1.88
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.33
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Sdz ens 163
CID 189509
3-Ethyl-4-(3-methyl-3H-imidazol-4-ylmethyl)-dihydro-thiophene-2-thione
CID 14211052
Thiopilocarpine phosphate
CID 189508
3-Ethyl-4-(3-methyl-3H-imidazol-4-ylmethyl)-tetrahydro-thiophen-2-ol
CID 14211056
(3S,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]thiolan-2-ol
CID 14211057
3-Ethyl-1-methyl-4-(3-methyl-3H-imidazol-4-ylmethyl)-pyrrolidin-2-one
CID 44323879
(3R,4R)-3-ethyl-1-methyl-4-[(3-methylimidazol-4-yl)methyl]pyrrolidin-2-one
CID 44323916
3-Ethyl-4-[(3-methylimidazol-4-yl)methyl]thiolan-2-one
CID 14211048
Nickel pilocarpine
CID 129673694
1-[(8S,9R)-9-(1-methylimidazol-4-yl)-1,4-dithia-6-azaspiro[4.4]nonan-8-yl]ethanone
CID 134937859
(3S)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]thiolan-2-one
CID 10130733
4-[(3-Methylimidazol-4-yl)methyl]thiolan-2-one
CID 14211053

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]thiolan-2-one?
The IUPAC name of (3R,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]thiolan-2-one (CID 14211049) is (3R,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]thiolan-2-one.
What is the SMILES notation for (3R,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]thiolan-2-one?
The canonical SMILES for (3R,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]thiolan-2-one is CC[C@H]1C(=O)SC[C@@H]1Cc1cncn1C.
What is the InChIKey of (3R,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]thiolan-2-one?
The InChIKey is JEKWFJIPBJGBJT-WCBMZHEXSA-N. The full InChI is InChI=1S/C11H16N2OS/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2/h5,7-8,10H,3-4,6H2,1-2H3/t8-,10+/m0/s1.
What are the key properties of (3R,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]thiolan-2-one?
(3R,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]thiolan-2-one has a molecular weight of 224.33 g/mol, XLogP of 1.88, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]thiolan-2-one is sourced from PubChem (CID 14211049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).