2-(2,3-dihydroxypropylsulfanyl)-2-fluoroacetic acid

C5H9FO4S — CID 79683120

IUPAC2-(2,3-dihydroxypropylsulfanyl)-2-fluoroacetic acid
SMILESO=C(O)C(F)SCC(O)CO
InChIInChI=1S/C5H9FO4S/c6-4(5(9)10)11-2-3(8)1-7/h3-4,7-8H,1-2H2,(H,9,10)
InChIKeyDOUNTUWKBLSFIR-UHFFFAOYSA-N
MW184.19 g/mol
LogP-0.55
Rot. Bonds5

About 2-(2,3-dihydroxypropylsulfanyl)-2-fluoroacetic acid

2-(2,3-dihydroxypropylsulfanyl)-2-fluoroacetic acid (PubChem CID 79683120) has the molecular formula C5H9FO4S and a molecular weight of 184.19 g/mol. Its IUPAC name is 2-(2,3-dihydroxypropylsulfanyl)-2-fluoroacetic acid.

Molecular Properties

Compound Name2-(2,3-dihydroxypropylsulfanyl)-2-fluoroacetic acid
PubChem CID79683120
Molecular FormulaC5H9FO4S
Molecular Weight184.19 g/mol
Exact Mass184.02
IUPAC Name2-(2,3-dihydroxypropylsulfanyl)-2-fluoroacetic acid
SMILESO=C(O)C(F)SCC(O)CO
InChIInChI=1S/C5H9FO4S/c6-4(5(9)10)11-2-3(8)1-7/h3-4,7-8H,1-2H2,(H,9,10)
InChIKeyDOUNTUWKBLSFIR-UHFFFAOYSA-N
XLogP-0.55
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 5-0.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2,3-dihydroxypropylsulfanyl)-4,4,4-trifluorobutanoic acid
CID 79671223
butane-1,2-diol;2-hydroxypropanoic acid
CID 161003332
(2S)-2-[2,3-dihydroxypropylsulfanyl(hydroxy)methyl]-2-(hydroxymethyl)-4-methylpentanoic acid
CID 174240039
2-(18F)fluoro-3-hydroxypropanoic acid
CID 151917009
2-(2,5-dihydroxyphenyl)sulfanyl-2-(2,3-dihydroxypropylsulfanyl)acetic acid
CID 87728882
carbonic acid;2-hydroxypropanoic acid;propane-1,2,3-triol
CID 157221053
acetic acid;butane-1,2-diol
CID 71357816
boric acid;(2R,3R)-2,3-dihydroxybutanedioic acid;propane-1,2,3-triol
CID 172857542
2-ethylpropanedioic acid;propane-1,2,3-triol
CID 174817695
2-fluoro-2-methylsulfanylacetic acid
CID 79356966
(2R)-3-[(2R)-2-carboxy-2-hydroxyethyl]sulfanyl-2-hydroxypropanoic acid
CID 90958132
acetic acid;propane-1,2,3-triol;propan-2-one
CID 158983887

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydroxypropylsulfanyl)-2-fluoroacetic acid?
The IUPAC name of 2-(2,3-dihydroxypropylsulfanyl)-2-fluoroacetic acid (CID 79683120) is 2-(2,3-dihydroxypropylsulfanyl)-2-fluoroacetic acid.
What is the SMILES notation for 2-(2,3-dihydroxypropylsulfanyl)-2-fluoroacetic acid?
The canonical SMILES for 2-(2,3-dihydroxypropylsulfanyl)-2-fluoroacetic acid is O=C(O)C(F)SCC(O)CO.
What is the InChIKey of 2-(2,3-dihydroxypropylsulfanyl)-2-fluoroacetic acid?
The InChIKey is DOUNTUWKBLSFIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9FO4S/c6-4(5(9)10)11-2-3(8)1-7/h3-4,7-8H,1-2H2,(H,9,10).
What are the key properties of 2-(2,3-dihydroxypropylsulfanyl)-2-fluoroacetic acid?
2-(2,3-dihydroxypropylsulfanyl)-2-fluoroacetic acid has a molecular weight of 184.19 g/mol, XLogP of -0.55, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydroxypropylsulfanyl)-2-fluoroacetic acid is sourced from PubChem (CID 79683120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).