fluoro (3S)-2,2-dimethylthiomorpholine-3-carboxylate

C7H12FNO2S — CID 142839137

IUPACfluoro (3S)-2,2-dimethylthiomorpholine-3-carboxylate
SMILESCC1(C)SCCN[C@H]1C(=O)OF
InChIInChI=1S/C7H12FNO2S/c1-7(2)5(6(10)11-8)9-3-4-12-7/h5,9H,3-4H2,1-2H3/t5-/m0/s1
InChIKeyAQKAVEFSMIUYRY-YFKPBYRVSA-N
MW193.24 g/mol
LogP0.90
Rot. Bonds1

About fluoro (3S)-2,2-dimethylthiomorpholine-3-carboxylate

fluoro (3S)-2,2-dimethylthiomorpholine-3-carboxylate (PubChem CID 142839137) has the molecular formula C7H12FNO2S and a molecular weight of 193.24 g/mol. Its IUPAC name is fluoro (3S)-2,2-dimethylthiomorpholine-3-carboxylate.

Molecular Properties

Compound Namefluoro (3S)-2,2-dimethylthiomorpholine-3-carboxylate
PubChem CID142839137
Molecular FormulaC7H12FNO2S
Molecular Weight193.24 g/mol
Exact Mass193.06
IUPAC Namefluoro (3S)-2,2-dimethylthiomorpholine-3-carboxylate
SMILESCC1(C)SCCN[C@H]1C(=O)OF
InChIInChI=1S/C7H12FNO2S/c1-7(2)5(6(10)11-8)9-3-4-12-7/h5,9H,3-4H2,1-2H3/t5-/m0/s1
InChIKeyAQKAVEFSMIUYRY-YFKPBYRVSA-N
XLogP0.90
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.24
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-1,4-thiomorpholine-3-carboxylate
CID 28125548
(3R,5R)-1,4-thiomorpholine-3,5-dicarboxylate
CID 156022721
Tizabrin
CID 13132346
Thiomorpholin-4-ium-3-carboxylate
CID 25202002
methyl (3S)-2,2-dimethylthiomorpholine-3-carboxylate hydrochloride
CID 146155229
2-Methyl-1,3-thiazinane-4-carboxylic acid
CID 60921112
2.2-Dimethyl-3-carboxy-5-oxo-thiomorpholin
CID 14039526
(3S,5R)-2,2,5-Trimethylthiomorpholine-3-carboxylic acid 1-oxide
CID 3086165
(3S)-2,2-Dimethyl-1,4-thiazinane-3-carboxylic acid
CID 11984304
methyl (3S)-2,2-dimethylthiomorpholine-3-carboxylate
CID 18345630
(2S)-2-(methylammonio)-4-(methylsulfanyl)butanoate
CID 51351776
Fluoro 2,2-dimethylthiomorpholine-3-carboxylate
CID 142839139

Frequently Asked Questions

What is the IUPAC name of fluoro (3S)-2,2-dimethylthiomorpholine-3-carboxylate?
The IUPAC name of fluoro (3S)-2,2-dimethylthiomorpholine-3-carboxylate (CID 142839137) is fluoro (3S)-2,2-dimethylthiomorpholine-3-carboxylate.
What is the SMILES notation for fluoro (3S)-2,2-dimethylthiomorpholine-3-carboxylate?
The canonical SMILES for fluoro (3S)-2,2-dimethylthiomorpholine-3-carboxylate is CC1(C)SCCN[C@H]1C(=O)OF.
What is the InChIKey of fluoro (3S)-2,2-dimethylthiomorpholine-3-carboxylate?
The InChIKey is AQKAVEFSMIUYRY-YFKPBYRVSA-N. The full InChI is InChI=1S/C7H12FNO2S/c1-7(2)5(6(10)11-8)9-3-4-12-7/h5,9H,3-4H2,1-2H3/t5-/m0/s1.
What are the key properties of fluoro (3S)-2,2-dimethylthiomorpholine-3-carboxylate?
fluoro (3S)-2,2-dimethylthiomorpholine-3-carboxylate has a molecular weight of 193.24 g/mol, XLogP of 0.90, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for fluoro (3S)-2,2-dimethylthiomorpholine-3-carboxylate is sourced from PubChem (CID 142839137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).