(2S,3R)-2-(butoxymethyl)-5-ethylsulfanyl-3-methyloxolane

C12H24O2S — CID 71082191

IUPAC(2S,3R)-2-(butoxymethyl)-5-ethylsulfanyl-3-methyloxolane
SMILESCCCCOC[C@H]1OC(SCC)C[C@H]1C
InChIInChI=1S/C12H24O2S/c1-4-6-7-13-9-11-10(3)8-12(14-11)15-5-2/h10-12H,4-9H2,1-3H3/t10-,11-,12?/m1/s1
InChIKeyFWKGDFOKNLNXOP-XFKKCKKNSA-N
MW232.39 g/mol
LogP3.31
Rot. Bonds7

About (2S,3R)-2-(butoxymethyl)-5-ethylsulfanyl-3-methyloxolane

(2S,3R)-2-(butoxymethyl)-5-ethylsulfanyl-3-methyloxolane (PubChem CID 71082191) has the molecular formula C12H24O2S and a molecular weight of 232.39 g/mol. Its IUPAC name is (2S,3R)-2-(butoxymethyl)-5-ethylsulfanyl-3-methyloxolane.

Molecular Properties

Compound Name(2S,3R)-2-(butoxymethyl)-5-ethylsulfanyl-3-methyloxolane
PubChem CID71082191
Molecular FormulaC12H24O2S
Molecular Weight232.39 g/mol
Exact Mass232.15
IUPAC Name(2S,3R)-2-(butoxymethyl)-5-ethylsulfanyl-3-methyloxolane
SMILESCCCCOC[C@H]1OC(SCC)C[C@H]1C
InChIInChI=1S/C12H24O2S/c1-4-6-7-13-9-11-10(3)8-12(14-11)15-5-2/h10-12H,4-9H2,1-3H3/t10-,11-,12?/m1/s1
InChIKeyFWKGDFOKNLNXOP-XFKKCKKNSA-N
XLogP3.31
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.39
LogP ≤ 53.31
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 (2S,3R)-2-(butoxymethyl)-5-ethylsulfanyl-3-methyloxolane?
The IUPAC name of (2S,3R)-2-(butoxymethyl)-5-ethylsulfanyl-3-methyloxolane (CID 71082191) is (2S,3R)-2-(butoxymethyl)-5-ethylsulfanyl-3-methyloxolane.
What is the SMILES notation for (2S,3R)-2-(butoxymethyl)-5-ethylsulfanyl-3-methyloxolane?
The canonical SMILES for (2S,3R)-2-(butoxymethyl)-5-ethylsulfanyl-3-methyloxolane is CCCCOC[C@H]1OC(SCC)C[C@H]1C.
What is the InChIKey of (2S,3R)-2-(butoxymethyl)-5-ethylsulfanyl-3-methyloxolane?
The InChIKey is FWKGDFOKNLNXOP-XFKKCKKNSA-N. The full InChI is InChI=1S/C12H24O2S/c1-4-6-7-13-9-11-10(3)8-12(14-11)15-5-2/h10-12H,4-9H2,1-3H3/t10-,11-,12?/m1/s1.
What are the key properties of (2S,3R)-2-(butoxymethyl)-5-ethylsulfanyl-3-methyloxolane?
(2S,3R)-2-(butoxymethyl)-5-ethylsulfanyl-3-methyloxolane has a molecular weight of 232.39 g/mol, XLogP of 3.31, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-(butoxymethyl)-5-ethylsulfanyl-3-methyloxolane is sourced from PubChem (CID 71082191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).