(2R,3R)-3-butoxy-2-(butoxymethyl)thiolane

C13H26O2S — CID 71166701

IUPAC(2R,3R)-3-butoxy-2-(butoxymethyl)thiolane
SMILESCCCCOC[C@H]1SCC[C@H]1OCCCC
InChIInChI=1S/C13H26O2S/c1-3-5-8-14-11-13-12(7-10-16-13)15-9-6-4-2/h12-13H,3-11H2,1-2H3/t12-,13-/m1/s1
InChIKeyMRLZEXOIHSZYAX-CHWSQXEVSA-N
MW246.42 g/mol
LogP3.49
Rot. Bonds9

About (2R,3R)-3-butoxy-2-(butoxymethyl)thiolane

(2R,3R)-3-butoxy-2-(butoxymethyl)thiolane (PubChem CID 71166701) has the molecular formula C13H26O2S and a molecular weight of 246.42 g/mol. Its IUPAC name is (2R,3R)-3-butoxy-2-(butoxymethyl)thiolane.

Molecular Properties

Compound Name(2R,3R)-3-butoxy-2-(butoxymethyl)thiolane
PubChem CID71166701
Molecular FormulaC13H26O2S
Molecular Weight246.42 g/mol
Exact Mass246.17
IUPAC Name(2R,3R)-3-butoxy-2-(butoxymethyl)thiolane
SMILESCCCCOC[C@H]1SCC[C@H]1OCCCC
InChIInChI=1S/C13H26O2S/c1-3-5-8-14-11-13-12(7-10-16-13)15-9-6-4-2/h12-13H,3-11H2,1-2H3/t12-,13-/m1/s1
InChIKeyMRLZEXOIHSZYAX-CHWSQXEVSA-N
XLogP3.49
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.42
LogP ≤ 53.49
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,3R)-3-butoxy-2-(butoxymethyl)thiolane?
The IUPAC name of (2R,3R)-3-butoxy-2-(butoxymethyl)thiolane (CID 71166701) is (2R,3R)-3-butoxy-2-(butoxymethyl)thiolane.
What is the SMILES notation for (2R,3R)-3-butoxy-2-(butoxymethyl)thiolane?
The canonical SMILES for (2R,3R)-3-butoxy-2-(butoxymethyl)thiolane is CCCCOC[C@H]1SCC[C@H]1OCCCC.
What is the InChIKey of (2R,3R)-3-butoxy-2-(butoxymethyl)thiolane?
The InChIKey is MRLZEXOIHSZYAX-CHWSQXEVSA-N. The full InChI is InChI=1S/C13H26O2S/c1-3-5-8-14-11-13-12(7-10-16-13)15-9-6-4-2/h12-13H,3-11H2,1-2H3/t12-,13-/m1/s1.
What are the key properties of (2R,3R)-3-butoxy-2-(butoxymethyl)thiolane?
(2R,3R)-3-butoxy-2-(butoxymethyl)thiolane has a molecular weight of 246.42 g/mol, XLogP of 3.49, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-butoxy-2-(butoxymethyl)thiolane is sourced from PubChem (CID 71166701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).