ethyl 2,2-difluoro-2-[(S)-(1-methylimidazol-2-yl)sulfinyl]acetate

C8H10F2N2O3S — CID 99982959

IUPACethyl 2,2-difluoro-2-[(S)-(1-methylimidazol-2-yl)sulfinyl]acetate
SMILESCCOC(=O)C(F)(F)[S@@](=O)c1nccn1C
InChIInChI=1S/C8H10F2N2O3S/c1-3-15-6(13)8(9,10)16(14)7-11-4-5-12(7)2/h4-5H,3H2,1-2H3/t16-/m0/s1
InChIKeyZLRHLOMVJMRYCO-INIZCTEOSA-N
MW252.24 g/mol
LogP0.68
Rot. Bonds4

About ethyl 2,2-difluoro-2-[(S)-(1-methylimidazol-2-yl)sulfinyl]acetate

ethyl 2,2-difluoro-2-[(S)-(1-methylimidazol-2-yl)sulfinyl]acetate (PubChem CID 99982959) has the molecular formula C8H10F2N2O3S and a molecular weight of 252.24 g/mol. Its IUPAC name is ethyl 2,2-difluoro-2-[(S)-(1-methylimidazol-2-yl)sulfinyl]acetate.

Molecular Properties

Compound Nameethyl 2,2-difluoro-2-[(S)-(1-methylimidazol-2-yl)sulfinyl]acetate
PubChem CID99982959
Molecular FormulaC8H10F2N2O3S
Molecular Weight252.24 g/mol
Exact Mass252.04
IUPAC Nameethyl 2,2-difluoro-2-[(S)-(1-methylimidazol-2-yl)sulfinyl]acetate
SMILESCCOC(=O)C(F)(F)[S@@](=O)c1nccn1C
InChIInChI=1S/C8H10F2N2O3S/c1-3-15-6(13)8(9,10)16(14)7-11-4-5-12(7)2/h4-5H,3H2,1-2H3/t16-/m0/s1
InChIKeyZLRHLOMVJMRYCO-INIZCTEOSA-N
XLogP0.68
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.24
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-difluoro-2-[(S)-(1-methylimidazol-2-yl)sulfinyl]acetate?
The IUPAC name of ethyl 2,2-difluoro-2-[(S)-(1-methylimidazol-2-yl)sulfinyl]acetate (CID 99982959) is ethyl 2,2-difluoro-2-[(S)-(1-methylimidazol-2-yl)sulfinyl]acetate.
What is the SMILES notation for ethyl 2,2-difluoro-2-[(S)-(1-methylimidazol-2-yl)sulfinyl]acetate?
The canonical SMILES for ethyl 2,2-difluoro-2-[(S)-(1-methylimidazol-2-yl)sulfinyl]acetate is CCOC(=O)C(F)(F)[S@@](=O)c1nccn1C.
What is the InChIKey of ethyl 2,2-difluoro-2-[(S)-(1-methylimidazol-2-yl)sulfinyl]acetate?
The InChIKey is ZLRHLOMVJMRYCO-INIZCTEOSA-N. The full InChI is InChI=1S/C8H10F2N2O3S/c1-3-15-6(13)8(9,10)16(14)7-11-4-5-12(7)2/h4-5H,3H2,1-2H3/t16-/m0/s1.
What are the key properties of ethyl 2,2-difluoro-2-[(S)-(1-methylimidazol-2-yl)sulfinyl]acetate?
ethyl 2,2-difluoro-2-[(S)-(1-methylimidazol-2-yl)sulfinyl]acetate has a molecular weight of 252.24 g/mol, XLogP of 0.68, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-difluoro-2-[(S)-(1-methylimidazol-2-yl)sulfinyl]acetate is sourced from PubChem (CID 99982959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).