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

C8H14O5S2 — CID 176603162

IUPAC2-[[(E)-prop-1-enoxy]methyl]-1,4-dithiane 1,1,4,4-tetraoxide
SMILESC/C=C/OCC1CS(=O)(=O)CCS1(=O)=O
InChIInChI=1S/C8H14O5S2/c1-2-3-13-6-8-7-14(9,10)4-5-15(8,11)12/h2-3,8H,4-7H2,1H3/b3-2+
InChIKeyHKEUJIANLPMUEE-NSCUHMNNSA-N
MW254.33 g/mol
LogP-0.25
Rot. Bonds3

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

2-[[(E)-prop-1-enoxy]methyl]-1,4-dithiane 1,1,4,4-tetraoxide (PubChem CID 176603162) has the molecular formula C8H14O5S2 and a molecular weight of 254.33 g/mol. Its IUPAC name is 2-[[(E)-prop-1-enoxy]methyl]-1,4-dithiane 1,1,4,4-tetraoxide.

Molecular Properties

Compound Name2-[[(E)-prop-1-enoxy]methyl]-1,4-dithiane 1,1,4,4-tetraoxide
PubChem CID176603162
Molecular FormulaC8H14O5S2
Molecular Weight254.33 g/mol
Exact Mass254.03
IUPAC Name2-[[(E)-prop-1-enoxy]methyl]-1,4-dithiane 1,1,4,4-tetraoxide
SMILESC/C=C/OCC1CS(=O)(=O)CCS1(=O)=O
InChIInChI=1S/C8H14O5S2/c1-2-3-13-6-8-7-14(9,10)4-5-15(8,11)12/h2-3,8H,4-7H2,1H3/b3-2+
InChIKeyHKEUJIANLPMUEE-NSCUHMNNSA-N
XLogP-0.25
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 5-0.25
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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Related Compounds

1-Methoxy-3-(3-methoxyprop-2-enylsulfonyl)prop-1-ene
CID 87606113
Bis(ethenyl) sulfite;1-prop-2-enylsulfonylpropane
CID 174947717
2-methyl-2-[2-[(E)-prop-1-enoxy]ethyl]-1,4-dithiane 1,4-dioxide
CID 176602977
2-Ethyl-2-(2-methylprop-1-enoxymethyl)-1,4-dithiane 1,1,4,4-tetraoxide
CID 176602988
2-ethyl-2-[[(E)-prop-1-enoxy]methyl]-1,4-dithiane 1,4-dioxide
CID 176603044
2-[2-[(E)-prop-1-enoxy]ethyl]-1,4-dithiane 1,1,4,4-tetraoxide
CID 176603424
2-methyl-2-[[(E)-prop-1-enoxy]methyl]-1,4-dithiane 1,4-dioxide
CID 176603495
2-(2-Ethenoxyethyl)-1,4-dithiane 1,1,4,4-tetraoxide
CID 176603767
2-[2-(2-Methylprop-1-enoxy)ethyl]-1,4-dithiane 1,1,4,4-tetraoxide
CID 176603777
2-methyl-2-[2-[(E)-prop-1-enoxy]ethyl]-1,4-dithiane 1,1,4,4-tetraoxide
CID 176604258
2-Methyl-2-[2-(2-methylprop-1-enoxy)ethyl]-1,4-dithiane 1,1,4,4-tetraoxide
CID 176604332
2-[1-[(E)-prop-1-enoxy]ethyl]-1,4-dithiane 1,4-dioxide
CID 176604407

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-prop-1-enoxy]methyl]-1,4-dithiane 1,1,4,4-tetraoxide?
The IUPAC name of 2-[[(E)-prop-1-enoxy]methyl]-1,4-dithiane 1,1,4,4-tetraoxide (CID 176603162) is 2-[[(E)-prop-1-enoxy]methyl]-1,4-dithiane 1,1,4,4-tetraoxide.
What is the SMILES notation for 2-[[(E)-prop-1-enoxy]methyl]-1,4-dithiane 1,1,4,4-tetraoxide?
The canonical SMILES for 2-[[(E)-prop-1-enoxy]methyl]-1,4-dithiane 1,1,4,4-tetraoxide is C/C=C/OCC1CS(=O)(=O)CCS1(=O)=O.
What is the InChIKey of 2-[[(E)-prop-1-enoxy]methyl]-1,4-dithiane 1,1,4,4-tetraoxide?
The InChIKey is HKEUJIANLPMUEE-NSCUHMNNSA-N. The full InChI is InChI=1S/C8H14O5S2/c1-2-3-13-6-8-7-14(9,10)4-5-15(8,11)12/h2-3,8H,4-7H2,1H3/b3-2+.
What are the key properties of 2-[[(E)-prop-1-enoxy]methyl]-1,4-dithiane 1,1,4,4-tetraoxide?
2-[[(E)-prop-1-enoxy]methyl]-1,4-dithiane 1,1,4,4-tetraoxide has a molecular weight of 254.33 g/mol, XLogP of -0.25, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-prop-1-enoxy]methyl]-1,4-dithiane 1,1,4,4-tetraoxide is sourced from PubChem (CID 176603162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).