(2-thiomorpholin-4-ylcyclohexyl) 2,2-difluoropropanoate

C13H21F2NO2S — CID 70848276

IUPAC(2-thiomorpholin-4-ylcyclohexyl) 2,2-difluoropropanoate
SMILESCC(F)(F)C(=O)OC1CCCCC1N1CCSCC1
InChIInChI=1S/C13H21F2NO2S/c1-13(14,15)12(17)18-11-5-3-2-4-10(11)16-6-8-19-9-7-16/h10-11H,2-9H2,1H3
InChIKeyDWFPIDQOHKMMGW-UHFFFAOYSA-N
MW293.38 g/mol
LogP2.54
Rot. Bonds3

About (2-thiomorpholin-4-ylcyclohexyl) 2,2-difluoropropanoate

(2-thiomorpholin-4-ylcyclohexyl) 2,2-difluoropropanoate (PubChem CID 70848276) has the molecular formula C13H21F2NO2S and a molecular weight of 293.38 g/mol. Its IUPAC name is (2-thiomorpholin-4-ylcyclohexyl) 2,2-difluoropropanoate.

Molecular Properties

Compound Name(2-thiomorpholin-4-ylcyclohexyl) 2,2-difluoropropanoate
PubChem CID70848276
Molecular FormulaC13H21F2NO2S
Molecular Weight293.38 g/mol
Exact Mass293.13
IUPAC Name(2-thiomorpholin-4-ylcyclohexyl) 2,2-difluoropropanoate
SMILESCC(F)(F)C(=O)OC1CCCCC1N1CCSCC1
InChIInChI=1S/C13H21F2NO2S/c1-13(14,15)12(17)18-11-5-3-2-4-10(11)16-6-8-19-9-7-16/h10-11H,2-9H2,1H3
InChIKeyDWFPIDQOHKMMGW-UHFFFAOYSA-N
XLogP2.54
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.38
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2-Piperidin-1-ylcyclohexyl) 2,2-difluoropropanoate
CID 58341557
(2-Morpholin-4-ylcyclohexyl) 2,2-difluoropropanoate
CID 58341568
4-[2-(2,2-Difluoropropoxy)cyclohexyl]thiomorpholine
CID 70848270
(2-Morpholin-4-ylcyclohexyl) 2,2-difluoroacetate
CID 88886128
1,1-Difluoro-2-oxo-2-(2-thiomorpholin-4-ylcyclohexyl)oxyethanesulfonic acid
CID 89037410

Frequently Asked Questions

What is the IUPAC name of (2-thiomorpholin-4-ylcyclohexyl) 2,2-difluoropropanoate?
The IUPAC name of (2-thiomorpholin-4-ylcyclohexyl) 2,2-difluoropropanoate (CID 70848276) is (2-thiomorpholin-4-ylcyclohexyl) 2,2-difluoropropanoate.
What is the SMILES notation for (2-thiomorpholin-4-ylcyclohexyl) 2,2-difluoropropanoate?
The canonical SMILES for (2-thiomorpholin-4-ylcyclohexyl) 2,2-difluoropropanoate is CC(F)(F)C(=O)OC1CCCCC1N1CCSCC1.
What is the InChIKey of (2-thiomorpholin-4-ylcyclohexyl) 2,2-difluoropropanoate?
The InChIKey is DWFPIDQOHKMMGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F2NO2S/c1-13(14,15)12(17)18-11-5-3-2-4-10(11)16-6-8-19-9-7-16/h10-11H,2-9H2,1H3.
What are the key properties of (2-thiomorpholin-4-ylcyclohexyl) 2,2-difluoropropanoate?
(2-thiomorpholin-4-ylcyclohexyl) 2,2-difluoropropanoate has a molecular weight of 293.38 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-thiomorpholin-4-ylcyclohexyl) 2,2-difluoropropanoate is sourced from PubChem (CID 70848276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).