(3S,4S,5R)-2-bromo-4-butoxy-5-(butoxymethyl)-3-fluorothiolane

C13H24BrFO2S — CID 118120914

IUPAC(3S,4S,5R)-2-bromo-4-butoxy-5-(butoxymethyl)-3-fluorothiolane
SMILESCCCCOC[C@H]1SC(Br)[C@@H](F)[C@@H]1OCCCC
InChIInChI=1S/C13H24BrFO2S/c1-3-5-7-16-9-10-12(17-8-6-4-2)11(15)13(14)18-10/h10-13H,3-9H2,1-2H3/t10-,11+,12-,13?/m1/s1
InChIKeyHCHJDROXWRGUFD-DAAZQVBGSA-N
MW343.30 g/mol
LogP4.16
Rot. Bonds9

About (3S,4S,5R)-2-bromo-4-butoxy-5-(butoxymethyl)-3-fluorothiolane

(3S,4S,5R)-2-bromo-4-butoxy-5-(butoxymethyl)-3-fluorothiolane (PubChem CID 118120914) has the molecular formula C13H24BrFO2S and a molecular weight of 343.30 g/mol. Its IUPAC name is (3S,4S,5R)-2-bromo-4-butoxy-5-(butoxymethyl)-3-fluorothiolane.

Molecular Properties

Compound Name(3S,4S,5R)-2-bromo-4-butoxy-5-(butoxymethyl)-3-fluorothiolane
PubChem CID118120914
Molecular FormulaC13H24BrFO2S
Molecular Weight343.30 g/mol
Exact Mass342.07
IUPAC Name(3S,4S,5R)-2-bromo-4-butoxy-5-(butoxymethyl)-3-fluorothiolane
SMILESCCCCOC[C@H]1SC(Br)[C@@H](F)[C@@H]1OCCCC
InChIInChI=1S/C13H24BrFO2S/c1-3-5-7-16-9-10-12(17-8-6-4-2)11(15)13(14)18-10/h10-13H,3-9H2,1-2H3/t10-,11+,12-,13?/m1/s1
InChIKeyHCHJDROXWRGUFD-DAAZQVBGSA-N
XLogP4.16
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.30
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R)-2-bromo-4-butoxy-5-(butoxymethyl)-3-fluorothiolane?
The IUPAC name of (3S,4S,5R)-2-bromo-4-butoxy-5-(butoxymethyl)-3-fluorothiolane (CID 118120914) is (3S,4S,5R)-2-bromo-4-butoxy-5-(butoxymethyl)-3-fluorothiolane.
What is the SMILES notation for (3S,4S,5R)-2-bromo-4-butoxy-5-(butoxymethyl)-3-fluorothiolane?
The canonical SMILES for (3S,4S,5R)-2-bromo-4-butoxy-5-(butoxymethyl)-3-fluorothiolane is CCCCOC[C@H]1SC(Br)[C@@H](F)[C@@H]1OCCCC.
What is the InChIKey of (3S,4S,5R)-2-bromo-4-butoxy-5-(butoxymethyl)-3-fluorothiolane?
The InChIKey is HCHJDROXWRGUFD-DAAZQVBGSA-N. The full InChI is InChI=1S/C13H24BrFO2S/c1-3-5-7-16-9-10-12(17-8-6-4-2)11(15)13(14)18-10/h10-13H,3-9H2,1-2H3/t10-,11+,12-,13?/m1/s1.
What are the key properties of (3S,4S,5R)-2-bromo-4-butoxy-5-(butoxymethyl)-3-fluorothiolane?
(3S,4S,5R)-2-bromo-4-butoxy-5-(butoxymethyl)-3-fluorothiolane has a molecular weight of 343.30 g/mol, XLogP of 4.16, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5R)-2-bromo-4-butoxy-5-(butoxymethyl)-3-fluorothiolane is sourced from PubChem (CID 118120914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).