2,3-diethyl-5-(propoxymethyl)-1,4-dithiine

C12H20OS2 — CID 70471113

IUPAC2,3-diethyl-5-(propoxymethyl)-1,4-dithiine
SMILESCCCOCC1=CSC(CC)=C(CC)S1
InChIInChI=1S/C12H20OS2/c1-4-7-13-8-10-9-14-11(5-2)12(6-3)15-10/h9H,4-8H2,1-3H3
InChIKeyRWBWCAFORFKMJC-UHFFFAOYSA-N
MW244.42 g/mol
LogP4.77
Rot. Bonds6

About 2,3-diethyl-5-(propoxymethyl)-1,4-dithiine

2,3-diethyl-5-(propoxymethyl)-1,4-dithiine (PubChem CID 70471113) has the molecular formula C12H20OS2 and a molecular weight of 244.42 g/mol. Its IUPAC name is 2,3-diethyl-5-(propoxymethyl)-1,4-dithiine.

Molecular Properties

Compound Name2,3-diethyl-5-(propoxymethyl)-1,4-dithiine
PubChem CID70471113
Molecular FormulaC12H20OS2
Molecular Weight244.42 g/mol
Exact Mass244.10
IUPAC Name2,3-diethyl-5-(propoxymethyl)-1,4-dithiine
SMILESCCCOCC1=CSC(CC)=C(CC)S1
InChIInChI=1S/C12H20OS2/c1-4-7-13-8-10-9-14-11(5-2)12(6-3)15-10/h9H,4-8H2,1-3H3
InChIKeyRWBWCAFORFKMJC-UHFFFAOYSA-N
XLogP4.77
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.42
LogP ≤ 54.77
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 2,3-diethyl-5-(propoxymethyl)-1,4-dithiine?
The IUPAC name of 2,3-diethyl-5-(propoxymethyl)-1,4-dithiine (CID 70471113) is 2,3-diethyl-5-(propoxymethyl)-1,4-dithiine.
What is the SMILES notation for 2,3-diethyl-5-(propoxymethyl)-1,4-dithiine?
The canonical SMILES for 2,3-diethyl-5-(propoxymethyl)-1,4-dithiine is CCCOCC1=CSC(CC)=C(CC)S1.
What is the InChIKey of 2,3-diethyl-5-(propoxymethyl)-1,4-dithiine?
The InChIKey is RWBWCAFORFKMJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20OS2/c1-4-7-13-8-10-9-14-11(5-2)12(6-3)15-10/h9H,4-8H2,1-3H3.
What are the key properties of 2,3-diethyl-5-(propoxymethyl)-1,4-dithiine?
2,3-diethyl-5-(propoxymethyl)-1,4-dithiine has a molecular weight of 244.42 g/mol, XLogP of 4.77, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-diethyl-5-(propoxymethyl)-1,4-dithiine is sourced from PubChem (CID 70471113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).