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

C9H16O5S2 — CID 176604820

IUPAC2-[1-[(E)-prop-1-enoxy]ethyl]-1,4-dithiane 1,1,4,4-tetraoxide
SMILESC/C=C/OC(C)C1CS(=O)(=O)CCS1(=O)=O
InChIInChI=1S/C9H16O5S2/c1-3-4-14-8(2)9-7-15(10,11)5-6-16(9,12)13/h3-4,8-9H,5-7H2,1-2H3/b4-3+
InChIKeyBBZMEQYHRGSLBE-ONEGZZNKSA-N
MW268.36 g/mol
LogP0.14
Rot. Bonds3

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

2-[1-[(E)-prop-1-enoxy]ethyl]-1,4-dithiane 1,1,4,4-tetraoxide (PubChem CID 176604820) has the molecular formula C9H16O5S2 and a molecular weight of 268.36 g/mol. Its IUPAC name is 2-[1-[(E)-prop-1-enoxy]ethyl]-1,4-dithiane 1,1,4,4-tetraoxide.

Molecular Properties

Compound Name2-[1-[(E)-prop-1-enoxy]ethyl]-1,4-dithiane 1,1,4,4-tetraoxide
PubChem CID176604820
Molecular FormulaC9H16O5S2
Molecular Weight268.36 g/mol
Exact Mass268.04
IUPAC Name2-[1-[(E)-prop-1-enoxy]ethyl]-1,4-dithiane 1,1,4,4-tetraoxide
SMILESC/C=C/OC(C)C1CS(=O)(=O)CCS1(=O)=O
InChIInChI=1S/C9H16O5S2/c1-3-4-14-8(2)9-7-15(10,11)5-6-16(9,12)13/h3-4,8-9H,5-7H2,1-2H3/b4-3+
InChIKeyBBZMEQYHRGSLBE-ONEGZZNKSA-N
XLogP0.14
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 50.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(E)-prop-1-enoxy]ethyl]-1,4-dithiane 1,1,4,4-tetraoxide?
The IUPAC name of 2-[1-[(E)-prop-1-enoxy]ethyl]-1,4-dithiane 1,1,4,4-tetraoxide (CID 176604820) is 2-[1-[(E)-prop-1-enoxy]ethyl]-1,4-dithiane 1,1,4,4-tetraoxide.
What is the SMILES notation for 2-[1-[(E)-prop-1-enoxy]ethyl]-1,4-dithiane 1,1,4,4-tetraoxide?
The canonical SMILES for 2-[1-[(E)-prop-1-enoxy]ethyl]-1,4-dithiane 1,1,4,4-tetraoxide is C/C=C/OC(C)C1CS(=O)(=O)CCS1(=O)=O.
What is the InChIKey of 2-[1-[(E)-prop-1-enoxy]ethyl]-1,4-dithiane 1,1,4,4-tetraoxide?
The InChIKey is BBZMEQYHRGSLBE-ONEGZZNKSA-N. The full InChI is InChI=1S/C9H16O5S2/c1-3-4-14-8(2)9-7-15(10,11)5-6-16(9,12)13/h3-4,8-9H,5-7H2,1-2H3/b4-3+.
What are the key properties of 2-[1-[(E)-prop-1-enoxy]ethyl]-1,4-dithiane 1,1,4,4-tetraoxide?
2-[1-[(E)-prop-1-enoxy]ethyl]-1,4-dithiane 1,1,4,4-tetraoxide has a molecular weight of 268.36 g/mol, XLogP of 0.14, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(E)-prop-1-enoxy]ethyl]-1,4-dithiane 1,1,4,4-tetraoxide is sourced from PubChem (CID 176604820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).