3-(1,3-dithian-2-ylmethyl)-5-methoxy-2-(4-methoxybutyl)oxolane

C15H28O3S2 — CID 163512293

IUPAC3-(1,3-dithian-2-ylmethyl)-5-methoxy-2-(4-methoxybutyl)oxolane
SMILESCOCCCCC1OC(OC)CC1CC1SCCCS1
InChIInChI=1S/C15H28O3S2/c1-16-7-4-3-6-13-12(10-14(17-2)18-13)11-15-19-8-5-9-20-15/h12-15H,3-11H2,1-2H3
InChIKeyDDSATRBSSDOFIY-UHFFFAOYSA-N
MW320.52 g/mol
LogP3.77
Rot. Bonds8

About 3-(1,3-dithian-2-ylmethyl)-5-methoxy-2-(4-methoxybutyl)oxolane

3-(1,3-dithian-2-ylmethyl)-5-methoxy-2-(4-methoxybutyl)oxolane (PubChem CID 163512293) has the molecular formula C15H28O3S2 and a molecular weight of 320.52 g/mol. Its IUPAC name is 3-(1,3-dithian-2-ylmethyl)-5-methoxy-2-(4-methoxybutyl)oxolane.

Molecular Properties

Compound Name3-(1,3-dithian-2-ylmethyl)-5-methoxy-2-(4-methoxybutyl)oxolane
PubChem CID163512293
Molecular FormulaC15H28O3S2
Molecular Weight320.52 g/mol
Exact Mass320.15
IUPAC Name3-(1,3-dithian-2-ylmethyl)-5-methoxy-2-(4-methoxybutyl)oxolane
SMILESCOCCCCC1OC(OC)CC1CC1SCCCS1
InChIInChI=1S/C15H28O3S2/c1-16-7-4-3-6-13-12(10-14(17-2)18-13)11-15-19-8-5-9-20-15/h12-15H,3-11H2,1-2H3
InChIKeyDDSATRBSSDOFIY-UHFFFAOYSA-N
XLogP3.77
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.52
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 3-(1,3-dithian-2-ylmethyl)-5-methoxy-2-(4-methoxybutyl)oxolane?
The IUPAC name of 3-(1,3-dithian-2-ylmethyl)-5-methoxy-2-(4-methoxybutyl)oxolane (CID 163512293) is 3-(1,3-dithian-2-ylmethyl)-5-methoxy-2-(4-methoxybutyl)oxolane.
What is the SMILES notation for 3-(1,3-dithian-2-ylmethyl)-5-methoxy-2-(4-methoxybutyl)oxolane?
The canonical SMILES for 3-(1,3-dithian-2-ylmethyl)-5-methoxy-2-(4-methoxybutyl)oxolane is COCCCCC1OC(OC)CC1CC1SCCCS1.
What is the InChIKey of 3-(1,3-dithian-2-ylmethyl)-5-methoxy-2-(4-methoxybutyl)oxolane?
The InChIKey is DDSATRBSSDOFIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O3S2/c1-16-7-4-3-6-13-12(10-14(17-2)18-13)11-15-19-8-5-9-20-15/h12-15H,3-11H2,1-2H3.
What are the key properties of 3-(1,3-dithian-2-ylmethyl)-5-methoxy-2-(4-methoxybutyl)oxolane?
3-(1,3-dithian-2-ylmethyl)-5-methoxy-2-(4-methoxybutyl)oxolane has a molecular weight of 320.52 g/mol, XLogP of 3.77, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dithian-2-ylmethyl)-5-methoxy-2-(4-methoxybutyl)oxolane is sourced from PubChem (CID 163512293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).