(2R,3S,4S)-3-butoxy-2-(butoxymethyl)-4-fluorothiolane

C13H25FO2S — CID 118147394

IUPAC(2R,3S,4S)-3-butoxy-2-(butoxymethyl)-4-fluorothiolane
SMILESCCCCOC[C@H]1SC[C@@H](F)[C@@H]1OCCCC
InChIInChI=1S/C13H25FO2S/c1-3-5-7-15-9-12-13(11(14)10-17-12)16-8-6-4-2/h11-13H,3-10H2,1-2H3/t11-,12-,13+/m1/s1
InChIKeyQFIFGTRZFYGJSP-UPJWGTAASA-N
MW264.41 g/mol
LogP3.44
Rot. Bonds9

About (2R,3S,4S)-3-butoxy-2-(butoxymethyl)-4-fluorothiolane

(2R,3S,4S)-3-butoxy-2-(butoxymethyl)-4-fluorothiolane (PubChem CID 118147394) has the molecular formula C13H25FO2S and a molecular weight of 264.41 g/mol. Its IUPAC name is (2R,3S,4S)-3-butoxy-2-(butoxymethyl)-4-fluorothiolane.

Molecular Properties

Compound Name(2R,3S,4S)-3-butoxy-2-(butoxymethyl)-4-fluorothiolane
PubChem CID118147394
Molecular FormulaC13H25FO2S
Molecular Weight264.41 g/mol
Exact Mass264.16
IUPAC Name(2R,3S,4S)-3-butoxy-2-(butoxymethyl)-4-fluorothiolane
SMILESCCCCOC[C@H]1SC[C@@H](F)[C@@H]1OCCCC
InChIInChI=1S/C13H25FO2S/c1-3-5-7-15-9-12-13(11(14)10-17-12)16-8-6-4-2/h11-13H,3-10H2,1-2H3/t11-,12-,13+/m1/s1
InChIKeyQFIFGTRZFYGJSP-UPJWGTAASA-N
XLogP3.44
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (2R,3S,4S)-3-butoxy-2-(butoxymethyl)-4-fluorothiolane?
The IUPAC name of (2R,3S,4S)-3-butoxy-2-(butoxymethyl)-4-fluorothiolane (CID 118147394) is (2R,3S,4S)-3-butoxy-2-(butoxymethyl)-4-fluorothiolane.
What is the SMILES notation for (2R,3S,4S)-3-butoxy-2-(butoxymethyl)-4-fluorothiolane?
The canonical SMILES for (2R,3S,4S)-3-butoxy-2-(butoxymethyl)-4-fluorothiolane is CCCCOC[C@H]1SC[C@@H](F)[C@@H]1OCCCC.
What is the InChIKey of (2R,3S,4S)-3-butoxy-2-(butoxymethyl)-4-fluorothiolane?
The InChIKey is QFIFGTRZFYGJSP-UPJWGTAASA-N. The full InChI is InChI=1S/C13H25FO2S/c1-3-5-7-15-9-12-13(11(14)10-17-12)16-8-6-4-2/h11-13H,3-10H2,1-2H3/t11-,12-,13+/m1/s1.
What are the key properties of (2R,3S,4S)-3-butoxy-2-(butoxymethyl)-4-fluorothiolane?
(2R,3S,4S)-3-butoxy-2-(butoxymethyl)-4-fluorothiolane has a molecular weight of 264.41 g/mol, XLogP of 3.44, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S)-3-butoxy-2-(butoxymethyl)-4-fluorothiolane is sourced from PubChem (CID 118147394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).