S-(2-fluorophenyl) (2S,3S)-2-fluoro-3-hydroxy-5-methylhexanethioate

C13H16F2O2S — CID 102533773

IUPACS-(2-fluorophenyl) (2S,3S)-2-fluoro-3-hydroxy-5-methylhexanethioate
SMILESCC(C)C[C@H](O)[C@H](F)C(=O)Sc1ccccc1F
InChIInChI=1S/C13H16F2O2S/c1-8(2)7-10(16)12(15)13(17)18-11-6-4-3-5-9(11)14/h3-6,8,10,12,16H,7H2,1-2H3/t10-,12-/m0/s1
InChIKeyHBXSCPZFTMEJRF-JQWIXIFHSA-N
MW274.33 g/mol
LogP3.19
Rot. Bonds5

About S-(2-fluorophenyl) (2S,3S)-2-fluoro-3-hydroxy-5-methylhexanethioate

S-(2-fluorophenyl) (2S,3S)-2-fluoro-3-hydroxy-5-methylhexanethioate (PubChem CID 102533773) has the molecular formula C13H16F2O2S and a molecular weight of 274.33 g/mol. Its IUPAC name is S-(2-fluorophenyl) (2S,3S)-2-fluoro-3-hydroxy-5-methylhexanethioate.

Molecular Properties

Compound NameS-(2-fluorophenyl) (2S,3S)-2-fluoro-3-hydroxy-5-methylhexanethioate
PubChem CID102533773
Molecular FormulaC13H16F2O2S
Molecular Weight274.33 g/mol
Exact Mass274.08
IUPAC NameS-(2-fluorophenyl) (2S,3S)-2-fluoro-3-hydroxy-5-methylhexanethioate
SMILESCC(C)C[C@H](O)[C@H](F)C(=O)Sc1ccccc1F
InChIInChI=1S/C13H16F2O2S/c1-8(2)7-10(16)12(15)13(17)18-11-6-4-3-5-9(11)14/h3-6,8,10,12,16H,7H2,1-2H3/t10-,12-/m0/s1
InChIKeyHBXSCPZFTMEJRF-JQWIXIFHSA-N
XLogP3.19
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.33
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(2S,3S)-S-(2-Fluorophenyl) 2-fluoro-3-hydroxy-5-(methylthio)pentanethioate
CID 117587688
4-Hydroxy-6-(4-trifluoromethylphenylthio)2-hexanone
CID 14534472
4-Hydroxy-6-(3-trifluoromethylphenylthio)-2-hexanone
CID 14534474
4-Hydroxy-6-(2-trifluoromethylphenylthio)-2-hexanone
CID 14678242
4-Hydroxy-6-(4-trifluoromethylphenylthio)-2-heptanone
CID 14678243
4-Hydroxy-5-methyl-6-(4-trifluoromethylphenylthio)-2-hexanone
CID 14678244
6-(4-Fluorophenylthio)-4-hydroxy-5-methyl-2-hexanone
CID 14692818
6-(2-Fluorophenylthio)-4-hydroxy-2-heptanone
CID 14692819
6-(3-Fluorophenylthio)-4-hydroxy-2-heptanone
CID 14883917
4-Hydroxy-6-(2,4,5-trifluoro-3-methylphenyl)sulfanylhexan-2-one
CID 19902771
S-(2-fluorophenyl) (2S,3S)-4-butoxy-2-fluoro-3-hydroxybutanethioate
CID 121336373
S-phenyl (2S,3R)-3-hydroxy-2-methyl-12-oxotridecanethioate
CID 11268149

Frequently Asked Questions

What is the IUPAC name of S-(2-fluorophenyl) (2S,3S)-2-fluoro-3-hydroxy-5-methylhexanethioate?
The IUPAC name of S-(2-fluorophenyl) (2S,3S)-2-fluoro-3-hydroxy-5-methylhexanethioate (CID 102533773) is S-(2-fluorophenyl) (2S,3S)-2-fluoro-3-hydroxy-5-methylhexanethioate.
What is the SMILES notation for S-(2-fluorophenyl) (2S,3S)-2-fluoro-3-hydroxy-5-methylhexanethioate?
The canonical SMILES for S-(2-fluorophenyl) (2S,3S)-2-fluoro-3-hydroxy-5-methylhexanethioate is CC(C)C[C@H](O)[C@H](F)C(=O)Sc1ccccc1F.
What is the InChIKey of S-(2-fluorophenyl) (2S,3S)-2-fluoro-3-hydroxy-5-methylhexanethioate?
The InChIKey is HBXSCPZFTMEJRF-JQWIXIFHSA-N. The full InChI is InChI=1S/C13H16F2O2S/c1-8(2)7-10(16)12(15)13(17)18-11-6-4-3-5-9(11)14/h3-6,8,10,12,16H,7H2,1-2H3/t10-,12-/m0/s1.
What are the key properties of S-(2-fluorophenyl) (2S,3S)-2-fluoro-3-hydroxy-5-methylhexanethioate?
S-(2-fluorophenyl) (2S,3S)-2-fluoro-3-hydroxy-5-methylhexanethioate has a molecular weight of 274.33 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-fluorophenyl) (2S,3S)-2-fluoro-3-hydroxy-5-methylhexanethioate is sourced from PubChem (CID 102533773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).