ethyl 4-(2,2-difluoroacetyl)thiomorpholine-3-carboxylate

C9H13F2NO3S — CID 103514736

IUPACethyl 4-(2,2-difluoroacetyl)thiomorpholine-3-carboxylate
SMILESCCOC(=O)C1CSCCN1C(=O)C(F)F
InChIInChI=1S/C9H13F2NO3S/c1-2-15-9(14)6-5-16-4-3-12(6)8(13)7(10)11/h6-7H,2-5H2,1H3
InChIKeyYWHJGUREDWBXSB-UHFFFAOYSA-N
MW253.27 g/mol
LogP0.76
Rot. Bonds3

About ethyl 4-(2,2-difluoroacetyl)thiomorpholine-3-carboxylate

ethyl 4-(2,2-difluoroacetyl)thiomorpholine-3-carboxylate (PubChem CID 103514736) has the molecular formula C9H13F2NO3S and a molecular weight of 253.27 g/mol. Its IUPAC name is ethyl 4-(2,2-difluoroacetyl)thiomorpholine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2,2-difluoroacetyl)thiomorpholine-3-carboxylate
PubChem CID103514736
Molecular FormulaC9H13F2NO3S
Molecular Weight253.27 g/mol
Exact Mass253.06
IUPAC Nameethyl 4-(2,2-difluoroacetyl)thiomorpholine-3-carboxylate
SMILESCCOC(=O)C1CSCCN1C(=O)C(F)F
InChIInChI=1S/C9H13F2NO3S/c1-2-15-9(14)6-5-16-4-3-12(6)8(13)7(10)11/h6-7H,2-5H2,1H3
InChIKeyYWHJGUREDWBXSB-UHFFFAOYSA-N
XLogP0.76
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.27
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2,2-difluoroacetyl)thiomorpholine-3-carboxylate?
The IUPAC name of ethyl 4-(2,2-difluoroacetyl)thiomorpholine-3-carboxylate (CID 103514736) is ethyl 4-(2,2-difluoroacetyl)thiomorpholine-3-carboxylate.
What is the SMILES notation for ethyl 4-(2,2-difluoroacetyl)thiomorpholine-3-carboxylate?
The canonical SMILES for ethyl 4-(2,2-difluoroacetyl)thiomorpholine-3-carboxylate is CCOC(=O)C1CSCCN1C(=O)C(F)F.
What is the InChIKey of ethyl 4-(2,2-difluoroacetyl)thiomorpholine-3-carboxylate?
The InChIKey is YWHJGUREDWBXSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F2NO3S/c1-2-15-9(14)6-5-16-4-3-12(6)8(13)7(10)11/h6-7H,2-5H2,1H3.
What are the key properties of ethyl 4-(2,2-difluoroacetyl)thiomorpholine-3-carboxylate?
ethyl 4-(2,2-difluoroacetyl)thiomorpholine-3-carboxylate has a molecular weight of 253.27 g/mol, XLogP of 0.76, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2,2-difluoroacetyl)thiomorpholine-3-carboxylate is sourced from PubChem (CID 103514736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).