ethyl 2-[3-(difluoromethoxy)phenyl]sulfanylacetate

C11H12F2O3S — CID 166669650

IUPACethyl 2-[3-(difluoromethoxy)phenyl]sulfanylacetate
SMILESCCOC(=O)CSc1cccc(OC(F)F)c1
InChIInChI=1S/C11H12F2O3S/c1-2-15-10(14)7-17-9-5-3-4-8(6-9)16-11(12)13/h3-6,11H,2,7H2,1H3
InChIKeyXUWIXWJCWSKOHF-UHFFFAOYSA-N
MW262.28 g/mol
LogP2.94
Rot. Bonds6

About ethyl 2-[3-(difluoromethoxy)phenyl]sulfanylacetate

ethyl 2-[3-(difluoromethoxy)phenyl]sulfanylacetate (PubChem CID 166669650) has the molecular formula C11H12F2O3S and a molecular weight of 262.28 g/mol. Its IUPAC name is ethyl 2-[3-(difluoromethoxy)phenyl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[3-(difluoromethoxy)phenyl]sulfanylacetate
PubChem CID166669650
Molecular FormulaC11H12F2O3S
Molecular Weight262.28 g/mol
Exact Mass262.05
IUPAC Nameethyl 2-[3-(difluoromethoxy)phenyl]sulfanylacetate
SMILESCCOC(=O)CSc1cccc(OC(F)F)c1
InChIInChI=1S/C11H12F2O3S/c1-2-15-10(14)7-17-9-5-3-4-8(6-9)16-11(12)13/h3-6,11H,2,7H2,1H3
InChIKeyXUWIXWJCWSKOHF-UHFFFAOYSA-N
XLogP2.94
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.28
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(3-chlorophenyl)sulfanylacetate
CID 62648053
ethyl (3R)-3-amino-3-[3-(difluoromethoxy)phenyl]propanoate
CID 171206155
ethyl 2-[3-(difluoromethoxy)phenyl]-2-hydroxyacetate
CID 117367197
ethyl 2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanylacetate
CID 19318458
ethyl 2-[3-(propylaminomethyl)phenyl]sulfanylacetate
CID 66349620
ethyl N-[3-(difluoromethoxy)phenyl]carbamate
CID 61062462
ethyl 4-[1-[3-(difluoromethoxy)phenyl]ethylamino]butanoate
CID 64577944
ethyl 2-(4-amino-3-propan-2-yloxyphenyl)sulfanylacetate
CID 83002497
ethyl 2-(4-methoxyphenyl)sulfanylacetate
CID 1482371
ethyl 2-[4-(aminomethyl)phenyl]sulfanylacetate
CID 63808556
ethyl 3-amino-3-[4-(difluoromethoxy)phenyl]propanoate
CID 43147898
ethyl 5-(3-methylphenyl)sulfanyl-4-oxopentanoate
CID 66323173

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(difluoromethoxy)phenyl]sulfanylacetate?
The IUPAC name of ethyl 2-[3-(difluoromethoxy)phenyl]sulfanylacetate (CID 166669650) is ethyl 2-[3-(difluoromethoxy)phenyl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[3-(difluoromethoxy)phenyl]sulfanylacetate?
The canonical SMILES for ethyl 2-[3-(difluoromethoxy)phenyl]sulfanylacetate is CCOC(=O)CSc1cccc(OC(F)F)c1.
What is the InChIKey of ethyl 2-[3-(difluoromethoxy)phenyl]sulfanylacetate?
The InChIKey is XUWIXWJCWSKOHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2O3S/c1-2-15-10(14)7-17-9-5-3-4-8(6-9)16-11(12)13/h3-6,11H,2,7H2,1H3.
What are the key properties of ethyl 2-[3-(difluoromethoxy)phenyl]sulfanylacetate?
ethyl 2-[3-(difluoromethoxy)phenyl]sulfanylacetate has a molecular weight of 262.28 g/mol, XLogP of 2.94, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(difluoromethoxy)phenyl]sulfanylacetate is sourced from PubChem (CID 166669650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).