(2R,3S,4S)-3-butoxy-2-(butoxymethyl)-4-fluoro-5-methylthiolane

C14H27FO2S — CID 118516563

IUPAC(2R,3S,4S)-3-butoxy-2-(butoxymethyl)-4-fluoro-5-methylthiolane
SMILESCCCCOC[C@H]1SC(C)[C@@H](F)[C@@H]1OCCCC
InChIInChI=1S/C14H27FO2S/c1-4-6-8-16-10-12-14(17-9-7-5-2)13(15)11(3)18-12/h11-14H,4-10H2,1-3H3/t11?,12-,13-,14-/m1/s1
InChIKeyCZVSDEHBGNWJDG-DGKWRVCWSA-N
MW278.43 g/mol
LogP3.83
Rot. Bonds9

About (2R,3S,4S)-3-butoxy-2-(butoxymethyl)-4-fluoro-5-methylthiolane

(2R,3S,4S)-3-butoxy-2-(butoxymethyl)-4-fluoro-5-methylthiolane (PubChem CID 118516563) has the molecular formula C14H27FO2S and a molecular weight of 278.43 g/mol. Its IUPAC name is (2R,3S,4S)-3-butoxy-2-(butoxymethyl)-4-fluoro-5-methylthiolane.

Molecular Properties

Compound Name(2R,3S,4S)-3-butoxy-2-(butoxymethyl)-4-fluoro-5-methylthiolane
PubChem CID118516563
Molecular FormulaC14H27FO2S
Molecular Weight278.43 g/mol
Exact Mass278.17
IUPAC Name(2R,3S,4S)-3-butoxy-2-(butoxymethyl)-4-fluoro-5-methylthiolane
SMILESCCCCOC[C@H]1SC(C)[C@@H](F)[C@@H]1OCCCC
InChIInChI=1S/C14H27FO2S/c1-4-6-8-16-10-12-14(17-9-7-5-2)13(15)11(3)18-12/h11-14H,4-10H2,1-3H3/t11?,12-,13-,14-/m1/s1
InChIKeyCZVSDEHBGNWJDG-DGKWRVCWSA-N
XLogP3.83
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.43
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2R,3S,4S)-3-butoxy-2-(butoxymethyl)-4-fluoro-5-methylthiolane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S)-3-butoxy-2-(butoxymethyl)-4-fluoro-5-methylthiolane?
The IUPAC name of (2R,3S,4S)-3-butoxy-2-(butoxymethyl)-4-fluoro-5-methylthiolane (CID 118516563) is (2R,3S,4S)-3-butoxy-2-(butoxymethyl)-4-fluoro-5-methylthiolane.
What is the SMILES notation for (2R,3S,4S)-3-butoxy-2-(butoxymethyl)-4-fluoro-5-methylthiolane?
The canonical SMILES for (2R,3S,4S)-3-butoxy-2-(butoxymethyl)-4-fluoro-5-methylthiolane is CCCCOC[C@H]1SC(C)[C@@H](F)[C@@H]1OCCCC.
What is the InChIKey of (2R,3S,4S)-3-butoxy-2-(butoxymethyl)-4-fluoro-5-methylthiolane?
The InChIKey is CZVSDEHBGNWJDG-DGKWRVCWSA-N. The full InChI is InChI=1S/C14H27FO2S/c1-4-6-8-16-10-12-14(17-9-7-5-2)13(15)11(3)18-12/h11-14H,4-10H2,1-3H3/t11?,12-,13-,14-/m1/s1.
What are the key properties of (2R,3S,4S)-3-butoxy-2-(butoxymethyl)-4-fluoro-5-methylthiolane?
(2R,3S,4S)-3-butoxy-2-(butoxymethyl)-4-fluoro-5-methylthiolane has a molecular weight of 278.43 g/mol, XLogP of 3.83, 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-fluoro-5-methylthiolane is sourced from PubChem (CID 118516563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).