S-(2-fluorophenyl) (2S,3S)-4-butoxy-2-fluoro-3-hydroxybutanethioate

C14H18F2O3S — CID 121336373

IUPACS-(2-fluorophenyl) (2S,3S)-4-butoxy-2-fluoro-3-hydroxybutanethioate
SMILESCCCCOC[C@H](O)[C@H](F)C(=O)Sc1ccccc1F
InChIInChI=1S/C14H18F2O3S/c1-2-3-8-19-9-11(17)13(16)14(18)20-12-7-5-4-6-10(12)15/h4-7,11,13,17H,2-3,8-9H2,1H3/t11-,13-/m0/s1
InChIKeyNSVGAQGHFAPCPV-AAEUAGOBSA-N
MW304.36 g/mol
LogP2.96
Rot. Bonds8

About S-(2-fluorophenyl) (2S,3S)-4-butoxy-2-fluoro-3-hydroxybutanethioate

S-(2-fluorophenyl) (2S,3S)-4-butoxy-2-fluoro-3-hydroxybutanethioate (PubChem CID 121336373) has the molecular formula C14H18F2O3S and a molecular weight of 304.36 g/mol. Its IUPAC name is S-(2-fluorophenyl) (2S,3S)-4-butoxy-2-fluoro-3-hydroxybutanethioate.

Molecular Properties

Compound NameS-(2-fluorophenyl) (2S,3S)-4-butoxy-2-fluoro-3-hydroxybutanethioate
PubChem CID121336373
Molecular FormulaC14H18F2O3S
Molecular Weight304.36 g/mol
Exact Mass304.09
IUPAC NameS-(2-fluorophenyl) (2S,3S)-4-butoxy-2-fluoro-3-hydroxybutanethioate
SMILESCCCCOC[C@H](O)[C@H](F)C(=O)Sc1ccccc1F
InChIInChI=1S/C14H18F2O3S/c1-2-3-8-19-9-11(17)13(16)14(18)20-12-7-5-4-6-10(12)15/h4-7,11,13,17H,2-3,8-9H2,1H3/t11-,13-/m0/s1
InChIKeyNSVGAQGHFAPCPV-AAEUAGOBSA-N
XLogP2.96
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.36
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-(2-fluorophenyl) (2S,3S)-4-butoxy-2-fluoro-3-hydroxybutanethioate?
The IUPAC name of S-(2-fluorophenyl) (2S,3S)-4-butoxy-2-fluoro-3-hydroxybutanethioate (CID 121336373) is S-(2-fluorophenyl) (2S,3S)-4-butoxy-2-fluoro-3-hydroxybutanethioate.
What is the SMILES notation for S-(2-fluorophenyl) (2S,3S)-4-butoxy-2-fluoro-3-hydroxybutanethioate?
The canonical SMILES for S-(2-fluorophenyl) (2S,3S)-4-butoxy-2-fluoro-3-hydroxybutanethioate is CCCCOC[C@H](O)[C@H](F)C(=O)Sc1ccccc1F.
What is the InChIKey of S-(2-fluorophenyl) (2S,3S)-4-butoxy-2-fluoro-3-hydroxybutanethioate?
The InChIKey is NSVGAQGHFAPCPV-AAEUAGOBSA-N. The full InChI is InChI=1S/C14H18F2O3S/c1-2-3-8-19-9-11(17)13(16)14(18)20-12-7-5-4-6-10(12)15/h4-7,11,13,17H,2-3,8-9H2,1H3/t11-,13-/m0/s1.
What are the key properties of S-(2-fluorophenyl) (2S,3S)-4-butoxy-2-fluoro-3-hydroxybutanethioate?
S-(2-fluorophenyl) (2S,3S)-4-butoxy-2-fluoro-3-hydroxybutanethioate has a molecular weight of 304.36 g/mol, XLogP of 2.96, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-fluorophenyl) (2S,3S)-4-butoxy-2-fluoro-3-hydroxybutanethioate is sourced from PubChem (CID 121336373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).