2-[3-(1-ethoxyethoxy)propyl]-1,3-dithiane

C11H22O2S2 — CID 600786

IUPAC2-[3-(1-ethoxyethoxy)propyl]-1,3-dithiane
SMILESCCOC(C)OCCCC1SCCCS1
InChIInChI=1S/C11H22O2S2/c1-3-12-10(2)13-7-4-6-11-14-8-5-9-15-11/h10-11H,3-9H2,1-2H3
InChIKeyUJALZYPLAIDULH-UHFFFAOYSA-N
MW250.43 g/mol
LogP3.36
Rot. Bonds7

About 2-[3-(1-ethoxyethoxy)propyl]-1,3-dithiane

2-[3-(1-ethoxyethoxy)propyl]-1,3-dithiane (PubChem CID 600786) has the molecular formula C11H22O2S2 and a molecular weight of 250.43 g/mol. Its IUPAC name is 2-[3-(1-ethoxyethoxy)propyl]-1,3-dithiane.

Molecular Properties

Compound Name2-[3-(1-ethoxyethoxy)propyl]-1,3-dithiane
PubChem CID600786
Molecular FormulaC11H22O2S2
Molecular Weight250.43 g/mol
Exact Mass250.11
IUPAC Name2-[3-(1-ethoxyethoxy)propyl]-1,3-dithiane
SMILESCCOC(C)OCCCC1SCCCS1
InChIInChI=1S/C11H22O2S2/c1-3-12-10(2)13-7-4-6-11-14-8-5-9-15-11/h10-11H,3-9H2,1-2H3
InChIKeyUJALZYPLAIDULH-UHFFFAOYSA-N
XLogP3.36
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.43
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-ethoxyethoxy)propyl]-1,3-dithiane?
The IUPAC name of 2-[3-(1-ethoxyethoxy)propyl]-1,3-dithiane (CID 600786) is 2-[3-(1-ethoxyethoxy)propyl]-1,3-dithiane.
What is the SMILES notation for 2-[3-(1-ethoxyethoxy)propyl]-1,3-dithiane?
The canonical SMILES for 2-[3-(1-ethoxyethoxy)propyl]-1,3-dithiane is CCOC(C)OCCCC1SCCCS1.
What is the InChIKey of 2-[3-(1-ethoxyethoxy)propyl]-1,3-dithiane?
The InChIKey is UJALZYPLAIDULH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O2S2/c1-3-12-10(2)13-7-4-6-11-14-8-5-9-15-11/h10-11H,3-9H2,1-2H3.
What are the key properties of 2-[3-(1-ethoxyethoxy)propyl]-1,3-dithiane?
2-[3-(1-ethoxyethoxy)propyl]-1,3-dithiane has a molecular weight of 250.43 g/mol, XLogP of 3.36, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1-ethoxyethoxy)propyl]-1,3-dithiane is sourced from PubChem (CID 600786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).