2-(2-methylimidazol-1-yl)ethyl 2-hydroxy-2,2-dithiophen-2-ylacetate

C16H16N2O3S2 — CID 57434267

IUPAC2-(2-methylimidazol-1-yl)ethyl 2-hydroxy-2,2-dithiophen-2-ylacetate
SMILESCc1nccn1CCOC(=O)C(O)(c1cccs1)c1cccs1
InChIInChI=1S/C16H16N2O3S2/c1-12-17-6-7-18(12)8-9-21-15(19)16(20,13-4-2-10-22-13)14-5-3-11-23-14/h2-7,10-11,20H,8-9H2,1H3
InChIKeyAHAPBXUYSKXBHC-UHFFFAOYSA-N
MW348.45 g/mol
LogP2.79
Rot. Bonds6

About 2-(2-methylimidazol-1-yl)ethyl 2-hydroxy-2,2-dithiophen-2-ylacetate

2-(2-methylimidazol-1-yl)ethyl 2-hydroxy-2,2-dithiophen-2-ylacetate (PubChem CID 57434267) has the molecular formula C16H16N2O3S2 and a molecular weight of 348.45 g/mol. Its IUPAC name is 2-(2-methylimidazol-1-yl)ethyl 2-hydroxy-2,2-dithiophen-2-ylacetate.

Molecular Properties

Compound Name2-(2-methylimidazol-1-yl)ethyl 2-hydroxy-2,2-dithiophen-2-ylacetate
PubChem CID57434267
Molecular FormulaC16H16N2O3S2
Molecular Weight348.45 g/mol
Exact Mass348.06
IUPAC Name2-(2-methylimidazol-1-yl)ethyl 2-hydroxy-2,2-dithiophen-2-ylacetate
SMILESCc1nccn1CCOC(=O)C(O)(c1cccs1)c1cccs1
InChIInChI=1S/C16H16N2O3S2/c1-12-17-6-7-18(12)8-9-21-15(19)16(20,13-4-2-10-22-13)14-5-3-11-23-14/h2-7,10-11,20H,8-9H2,1H3
InChIKeyAHAPBXUYSKXBHC-UHFFFAOYSA-N
XLogP2.79
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylimidazol-1-yl)ethyl 2-hydroxy-2,2-dithiophen-2-ylacetate?
The IUPAC name of 2-(2-methylimidazol-1-yl)ethyl 2-hydroxy-2,2-dithiophen-2-ylacetate (CID 57434267) is 2-(2-methylimidazol-1-yl)ethyl 2-hydroxy-2,2-dithiophen-2-ylacetate.
What is the SMILES notation for 2-(2-methylimidazol-1-yl)ethyl 2-hydroxy-2,2-dithiophen-2-ylacetate?
The canonical SMILES for 2-(2-methylimidazol-1-yl)ethyl 2-hydroxy-2,2-dithiophen-2-ylacetate is Cc1nccn1CCOC(=O)C(O)(c1cccs1)c1cccs1.
What is the InChIKey of 2-(2-methylimidazol-1-yl)ethyl 2-hydroxy-2,2-dithiophen-2-ylacetate?
The InChIKey is AHAPBXUYSKXBHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3S2/c1-12-17-6-7-18(12)8-9-21-15(19)16(20,13-4-2-10-22-13)14-5-3-11-23-14/h2-7,10-11,20H,8-9H2,1H3.
What are the key properties of 2-(2-methylimidazol-1-yl)ethyl 2-hydroxy-2,2-dithiophen-2-ylacetate?
2-(2-methylimidazol-1-yl)ethyl 2-hydroxy-2,2-dithiophen-2-ylacetate has a molecular weight of 348.45 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylimidazol-1-yl)ethyl 2-hydroxy-2,2-dithiophen-2-ylacetate is sourced from PubChem (CID 57434267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).