2-[3-[(E)-prop-1-enoxy]propyl]-1,4-dithiane 1,1,4,4-tetraoxide

C10H18O5S2 — CID 176604705

IUPAC2-[3-[(E)-prop-1-enoxy]propyl]-1,4-dithiane 1,1,4,4-tetraoxide
SMILESC/C=C/OCCCC1CS(=O)(=O)CCS1(=O)=O
InChIInChI=1S/C10H18O5S2/c1-2-5-15-6-3-4-10-9-16(11,12)7-8-17(10,13)14/h2,5,10H,3-4,6-9H2,1H3/b5-2+
InChIKeyYDYRDWGQTXQLAE-GORDUTHDSA-N
MW282.38 g/mol
LogP0.53
Rot. Bonds5

About 2-[3-[(E)-prop-1-enoxy]propyl]-1,4-dithiane 1,1,4,4-tetraoxide

2-[3-[(E)-prop-1-enoxy]propyl]-1,4-dithiane 1,1,4,4-tetraoxide (PubChem CID 176604705) has the molecular formula C10H18O5S2 and a molecular weight of 282.38 g/mol. Its IUPAC name is 2-[3-[(E)-prop-1-enoxy]propyl]-1,4-dithiane 1,1,4,4-tetraoxide.

Molecular Properties

Compound Name2-[3-[(E)-prop-1-enoxy]propyl]-1,4-dithiane 1,1,4,4-tetraoxide
PubChem CID176604705
Molecular FormulaC10H18O5S2
Molecular Weight282.38 g/mol
Exact Mass282.06
IUPAC Name2-[3-[(E)-prop-1-enoxy]propyl]-1,4-dithiane 1,1,4,4-tetraoxide
SMILESC/C=C/OCCCC1CS(=O)(=O)CCS1(=O)=O
InChIInChI=1S/C10H18O5S2/c1-2-5-15-6-3-4-10-9-16(11,12)7-8-17(10,13)14/h2,5,10H,3-4,6-9H2,1H3/b5-2+
InChIKeyYDYRDWGQTXQLAE-GORDUTHDSA-N
XLogP0.53
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 50.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(E)-prop-1-enoxy]propyl]-1,4-dithiane 1,1,4,4-tetraoxide?
The IUPAC name of 2-[3-[(E)-prop-1-enoxy]propyl]-1,4-dithiane 1,1,4,4-tetraoxide (CID 176604705) is 2-[3-[(E)-prop-1-enoxy]propyl]-1,4-dithiane 1,1,4,4-tetraoxide.
What is the SMILES notation for 2-[3-[(E)-prop-1-enoxy]propyl]-1,4-dithiane 1,1,4,4-tetraoxide?
The canonical SMILES for 2-[3-[(E)-prop-1-enoxy]propyl]-1,4-dithiane 1,1,4,4-tetraoxide is C/C=C/OCCCC1CS(=O)(=O)CCS1(=O)=O.
What is the InChIKey of 2-[3-[(E)-prop-1-enoxy]propyl]-1,4-dithiane 1,1,4,4-tetraoxide?
The InChIKey is YDYRDWGQTXQLAE-GORDUTHDSA-N. The full InChI is InChI=1S/C10H18O5S2/c1-2-5-15-6-3-4-10-9-16(11,12)7-8-17(10,13)14/h2,5,10H,3-4,6-9H2,1H3/b5-2+.
What are the key properties of 2-[3-[(E)-prop-1-enoxy]propyl]-1,4-dithiane 1,1,4,4-tetraoxide?
2-[3-[(E)-prop-1-enoxy]propyl]-1,4-dithiane 1,1,4,4-tetraoxide has a molecular weight of 282.38 g/mol, XLogP of 0.53, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(E)-prop-1-enoxy]propyl]-1,4-dithiane 1,1,4,4-tetraoxide is sourced from PubChem (CID 176604705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).