(2R,3S)-3-fluoro-2-thiomorpholin-4-ylbutanoic acid

C8H14FNO2S — CID 175186056

IUPAC(2R,3S)-3-fluoro-2-thiomorpholin-4-ylbutanoic acid
SMILESC[C@H](F)[C@@H](C(=O)O)N1CCSCC1
InChIInChI=1S/C8H14FNO2S/c1-6(9)7(8(11)12)10-2-4-13-5-3-10/h6-7H,2-5H2,1H3,(H,11,12)/t6-,7-/m0/s1
InChIKeyPVOFMFUHRKJLEZ-BQBZGAKWSA-N
MW207.27 g/mol
LogP0.85
Rot. Bonds3

About (2R,3S)-3-fluoro-2-thiomorpholin-4-ylbutanoic acid

(2R,3S)-3-fluoro-2-thiomorpholin-4-ylbutanoic acid (PubChem CID 175186056) has the molecular formula C8H14FNO2S and a molecular weight of 207.27 g/mol. Its IUPAC name is (2R,3S)-3-fluoro-2-thiomorpholin-4-ylbutanoic acid.

Molecular Properties

Compound Name(2R,3S)-3-fluoro-2-thiomorpholin-4-ylbutanoic acid
PubChem CID175186056
Molecular FormulaC8H14FNO2S
Molecular Weight207.27 g/mol
Exact Mass207.07
IUPAC Name(2R,3S)-3-fluoro-2-thiomorpholin-4-ylbutanoic acid
SMILESC[C@H](F)[C@@H](C(=O)O)N1CCSCC1
InChIInChI=1S/C8H14FNO2S/c1-6(9)7(8(11)12)10-2-4-13-5-3-10/h6-7H,2-5H2,1H3,(H,11,12)/t6-,7-/m0/s1
InChIKeyPVOFMFUHRKJLEZ-BQBZGAKWSA-N
XLogP0.85
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-fluoro-2-thiomorpholin-4-ylbutanoic acid?
The IUPAC name of (2R,3S)-3-fluoro-2-thiomorpholin-4-ylbutanoic acid (CID 175186056) is (2R,3S)-3-fluoro-2-thiomorpholin-4-ylbutanoic acid.
What is the SMILES notation for (2R,3S)-3-fluoro-2-thiomorpholin-4-ylbutanoic acid?
The canonical SMILES for (2R,3S)-3-fluoro-2-thiomorpholin-4-ylbutanoic acid is C[C@H](F)[C@@H](C(=O)O)N1CCSCC1.
What is the InChIKey of (2R,3S)-3-fluoro-2-thiomorpholin-4-ylbutanoic acid?
The InChIKey is PVOFMFUHRKJLEZ-BQBZGAKWSA-N. The full InChI is InChI=1S/C8H14FNO2S/c1-6(9)7(8(11)12)10-2-4-13-5-3-10/h6-7H,2-5H2,1H3,(H,11,12)/t6-,7-/m0/s1.
What are the key properties of (2R,3S)-3-fluoro-2-thiomorpholin-4-ylbutanoic acid?
(2R,3S)-3-fluoro-2-thiomorpholin-4-ylbutanoic acid has a molecular weight of 207.27 g/mol, XLogP of 0.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-fluoro-2-thiomorpholin-4-ylbutanoic acid is sourced from PubChem (CID 175186056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).