5-(1-butoxypropan-2-yloxymethyl)-1,3-oxathiolane-2-thione

C11H20O3S2 — CID 162502892

IUPAC5-(1-butoxypropan-2-yloxymethyl)-1,3-oxathiolane-2-thione
SMILESCCCCOCC(C)OCC1CSC(=S)O1
InChIInChI=1S/C11H20O3S2/c1-3-4-5-12-6-9(2)13-7-10-8-16-11(15)14-10/h9-10H,3-8H2,1-2H3
InChIKeyUGYAIMGFAULZBQ-UHFFFAOYSA-N
MW264.41 g/mol
LogP2.63
Rot. Bonds8

About 5-(1-butoxypropan-2-yloxymethyl)-1,3-oxathiolane-2-thione

5-(1-butoxypropan-2-yloxymethyl)-1,3-oxathiolane-2-thione (PubChem CID 162502892) has the molecular formula C11H20O3S2 and a molecular weight of 264.41 g/mol. Its IUPAC name is 5-(1-butoxypropan-2-yloxymethyl)-1,3-oxathiolane-2-thione.

Molecular Properties

Compound Name5-(1-butoxypropan-2-yloxymethyl)-1,3-oxathiolane-2-thione
PubChem CID162502892
Molecular FormulaC11H20O3S2
Molecular Weight264.41 g/mol
Exact Mass264.09
IUPAC Name5-(1-butoxypropan-2-yloxymethyl)-1,3-oxathiolane-2-thione
SMILESCCCCOCC(C)OCC1CSC(=S)O1
InChIInChI=1S/C11H20O3S2/c1-3-4-5-12-6-9(2)13-7-10-8-16-11(15)14-10/h9-10H,3-8H2,1-2H3
InChIKeyUGYAIMGFAULZBQ-UHFFFAOYSA-N
XLogP2.63
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(1-butoxypropan-2-yloxymethyl)-1,3-oxathiolane-2-thione?
The IUPAC name of 5-(1-butoxypropan-2-yloxymethyl)-1,3-oxathiolane-2-thione (CID 162502892) is 5-(1-butoxypropan-2-yloxymethyl)-1,3-oxathiolane-2-thione.
What is the SMILES notation for 5-(1-butoxypropan-2-yloxymethyl)-1,3-oxathiolane-2-thione?
The canonical SMILES for 5-(1-butoxypropan-2-yloxymethyl)-1,3-oxathiolane-2-thione is CCCCOCC(C)OCC1CSC(=S)O1.
What is the InChIKey of 5-(1-butoxypropan-2-yloxymethyl)-1,3-oxathiolane-2-thione?
The InChIKey is UGYAIMGFAULZBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O3S2/c1-3-4-5-12-6-9(2)13-7-10-8-16-11(15)14-10/h9-10H,3-8H2,1-2H3.
What are the key properties of 5-(1-butoxypropan-2-yloxymethyl)-1,3-oxathiolane-2-thione?
5-(1-butoxypropan-2-yloxymethyl)-1,3-oxathiolane-2-thione has a molecular weight of 264.41 g/mol, XLogP of 2.63, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-butoxypropan-2-yloxymethyl)-1,3-oxathiolane-2-thione is sourced from PubChem (CID 162502892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).