4-(4,4-difluorocyclohexanecarbonyl)thiomorpholine-3-carboxylic acid

C12H17F2NO3S — CID 82901404

IUPAC4-(4,4-difluorocyclohexanecarbonyl)thiomorpholine-3-carboxylic acid
SMILESO=C(O)C1CSCCN1C(=O)C1CCC(F)(F)CC1
InChIInChI=1S/C12H17F2NO3S/c13-12(14)3-1-8(2-4-12)10(16)15-5-6-19-7-9(15)11(17)18/h8-9H,1-7H2,(H,17,18)
InChIKeyXAVCECUATTVNSH-UHFFFAOYSA-N
MW293.34 g/mol
LogP1.84
Rot. Bonds2

About 4-(4,4-difluorocyclohexanecarbonyl)thiomorpholine-3-carboxylic acid

4-(4,4-difluorocyclohexanecarbonyl)thiomorpholine-3-carboxylic acid (PubChem CID 82901404) has the molecular formula C12H17F2NO3S and a molecular weight of 293.34 g/mol. Its IUPAC name is 4-(4,4-difluorocyclohexanecarbonyl)thiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-(4,4-difluorocyclohexanecarbonyl)thiomorpholine-3-carboxylic acid
PubChem CID82901404
Molecular FormulaC12H17F2NO3S
Molecular Weight293.34 g/mol
Exact Mass293.09
IUPAC Name4-(4,4-difluorocyclohexanecarbonyl)thiomorpholine-3-carboxylic acid
SMILESO=C(O)C1CSCCN1C(=O)C1CCC(F)(F)CC1
InChIInChI=1S/C12H17F2NO3S/c13-12(14)3-1-8(2-4-12)10(16)15-5-6-19-7-9(15)11(17)18/h8-9H,1-7H2,(H,17,18)
InChIKeyXAVCECUATTVNSH-UHFFFAOYSA-N
XLogP1.84
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.34
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4,4-difluorocyclohexanecarbonyl)thiomorpholine-3-carboxylic acid?
The IUPAC name of 4-(4,4-difluorocyclohexanecarbonyl)thiomorpholine-3-carboxylic acid (CID 82901404) is 4-(4,4-difluorocyclohexanecarbonyl)thiomorpholine-3-carboxylic acid.
What is the SMILES notation for 4-(4,4-difluorocyclohexanecarbonyl)thiomorpholine-3-carboxylic acid?
The canonical SMILES for 4-(4,4-difluorocyclohexanecarbonyl)thiomorpholine-3-carboxylic acid is O=C(O)C1CSCCN1C(=O)C1CCC(F)(F)CC1.
What is the InChIKey of 4-(4,4-difluorocyclohexanecarbonyl)thiomorpholine-3-carboxylic acid?
The InChIKey is XAVCECUATTVNSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2NO3S/c13-12(14)3-1-8(2-4-12)10(16)15-5-6-19-7-9(15)11(17)18/h8-9H,1-7H2,(H,17,18).
What are the key properties of 4-(4,4-difluorocyclohexanecarbonyl)thiomorpholine-3-carboxylic acid?
4-(4,4-difluorocyclohexanecarbonyl)thiomorpholine-3-carboxylic acid has a molecular weight of 293.34 g/mol, XLogP of 1.84, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4-difluorocyclohexanecarbonyl)thiomorpholine-3-carboxylic acid is sourced from PubChem (CID 82901404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).