(3S,4S)-1-(2-fluoroethylsulfanyl)-3,4,5-trihydroxypentan-2-one

C7H13FO4S — CID 54054966

IUPAC(3S,4S)-1-(2-fluoroethylsulfanyl)-3,4,5-trihydroxypentan-2-one
SMILESO=C(CSCCF)[C@@H](O)[C@@H](O)CO
InChIInChI=1S/C7H13FO4S/c8-1-2-13-4-6(11)7(12)5(10)3-9/h5,7,9-10,12H,1-4H2/t5-,7-/m0/s1
InChIKeyLVOZFWJWRUXSRH-FSPLSTOPSA-N
MW212.24 g/mol
LogP-1.03
Rot. Bonds7

About (3S,4S)-1-(2-fluoroethylsulfanyl)-3,4,5-trihydroxypentan-2-one

(3S,4S)-1-(2-fluoroethylsulfanyl)-3,4,5-trihydroxypentan-2-one (PubChem CID 54054966) has the molecular formula C7H13FO4S and a molecular weight of 212.24 g/mol. Its IUPAC name is (3S,4S)-1-(2-fluoroethylsulfanyl)-3,4,5-trihydroxypentan-2-one.

Molecular Properties

Compound Name(3S,4S)-1-(2-fluoroethylsulfanyl)-3,4,5-trihydroxypentan-2-one
PubChem CID54054966
Molecular FormulaC7H13FO4S
Molecular Weight212.24 g/mol
Exact Mass212.05
IUPAC Name(3S,4S)-1-(2-fluoroethylsulfanyl)-3,4,5-trihydroxypentan-2-one
SMILESO=C(CSCCF)[C@@H](O)[C@@H](O)CO
InChIInChI=1S/C7H13FO4S/c8-1-2-13-4-6(11)7(12)5(10)3-9/h5,7,9-10,12H,1-4H2/t5-,7-/m0/s1
InChIKeyLVOZFWJWRUXSRH-FSPLSTOPSA-N
XLogP-1.03
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 5-1.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(2-fluoroethylsulfanyl)-3,4,5-trihydroxypentan-2-one?
The IUPAC name of (3S,4S)-1-(2-fluoroethylsulfanyl)-3,4,5-trihydroxypentan-2-one (CID 54054966) is (3S,4S)-1-(2-fluoroethylsulfanyl)-3,4,5-trihydroxypentan-2-one.
What is the SMILES notation for (3S,4S)-1-(2-fluoroethylsulfanyl)-3,4,5-trihydroxypentan-2-one?
The canonical SMILES for (3S,4S)-1-(2-fluoroethylsulfanyl)-3,4,5-trihydroxypentan-2-one is O=C(CSCCF)[C@@H](O)[C@@H](O)CO.
What is the InChIKey of (3S,4S)-1-(2-fluoroethylsulfanyl)-3,4,5-trihydroxypentan-2-one?
The InChIKey is LVOZFWJWRUXSRH-FSPLSTOPSA-N. The full InChI is InChI=1S/C7H13FO4S/c8-1-2-13-4-6(11)7(12)5(10)3-9/h5,7,9-10,12H,1-4H2/t5-,7-/m0/s1.
What are the key properties of (3S,4S)-1-(2-fluoroethylsulfanyl)-3,4,5-trihydroxypentan-2-one?
(3S,4S)-1-(2-fluoroethylsulfanyl)-3,4,5-trihydroxypentan-2-one has a molecular weight of 212.24 g/mol, XLogP of -1.03, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(2-fluoroethylsulfanyl)-3,4,5-trihydroxypentan-2-one is sourced from PubChem (CID 54054966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).