2-[2-[(E)-prop-1-enoxy]ethyl]-1,4-dithiane 1,4-dioxide

C9H16O3S2 — CID 176604952

IUPAC2-[2-[(E)-prop-1-enoxy]ethyl]-1,4-dithiane 1,4-dioxide
SMILESC/C=C/OCCC1CS(=O)CCS1=O
InChIInChI=1S/C9H16O3S2/c1-2-4-12-5-3-9-8-13(10)6-7-14(9)11/h2,4,9H,3,5-8H2,1H3/b4-2+
InChIKeyNSXOWYFLGXMZRB-DUXPYHPUSA-N
MW236.36 g/mol
LogP0.81
Rot. Bonds4

About 2-[2-[(E)-prop-1-enoxy]ethyl]-1,4-dithiane 1,4-dioxide

2-[2-[(E)-prop-1-enoxy]ethyl]-1,4-dithiane 1,4-dioxide (PubChem CID 176604952) has the molecular formula C9H16O3S2 and a molecular weight of 236.36 g/mol. Its IUPAC name is 2-[2-[(E)-prop-1-enoxy]ethyl]-1,4-dithiane 1,4-dioxide.

Molecular Properties

Compound Name2-[2-[(E)-prop-1-enoxy]ethyl]-1,4-dithiane 1,4-dioxide
PubChem CID176604952
Molecular FormulaC9H16O3S2
Molecular Weight236.36 g/mol
Exact Mass236.05
IUPAC Name2-[2-[(E)-prop-1-enoxy]ethyl]-1,4-dithiane 1,4-dioxide
SMILESC/C=C/OCCC1CS(=O)CCS1=O
InChIInChI=1S/C9H16O3S2/c1-2-4-12-5-3-9-8-13(10)6-7-14(9)11/h2,4,9H,3,5-8H2,1H3/b4-2+
InChIKeyNSXOWYFLGXMZRB-DUXPYHPUSA-N
XLogP0.81
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.36
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[2-[(E)-prop-1-enoxy]ethyl]-1,4-dithiane 1,4-dioxide?
The IUPAC name of 2-[2-[(E)-prop-1-enoxy]ethyl]-1,4-dithiane 1,4-dioxide (CID 176604952) is 2-[2-[(E)-prop-1-enoxy]ethyl]-1,4-dithiane 1,4-dioxide.
What is the SMILES notation for 2-[2-[(E)-prop-1-enoxy]ethyl]-1,4-dithiane 1,4-dioxide?
The canonical SMILES for 2-[2-[(E)-prop-1-enoxy]ethyl]-1,4-dithiane 1,4-dioxide is C/C=C/OCCC1CS(=O)CCS1=O.
What is the InChIKey of 2-[2-[(E)-prop-1-enoxy]ethyl]-1,4-dithiane 1,4-dioxide?
The InChIKey is NSXOWYFLGXMZRB-DUXPYHPUSA-N. The full InChI is InChI=1S/C9H16O3S2/c1-2-4-12-5-3-9-8-13(10)6-7-14(9)11/h2,4,9H,3,5-8H2,1H3/b4-2+.
What are the key properties of 2-[2-[(E)-prop-1-enoxy]ethyl]-1,4-dithiane 1,4-dioxide?
2-[2-[(E)-prop-1-enoxy]ethyl]-1,4-dithiane 1,4-dioxide has a molecular weight of 236.36 g/mol, XLogP of 0.81, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(E)-prop-1-enoxy]ethyl]-1,4-dithiane 1,4-dioxide is sourced from PubChem (CID 176604952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).