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

C8H14O3S2 — CID 176605342

IUPAC2-[[(E)-prop-1-enoxy]methyl]-1,4-dithiane 1,4-dioxide
SMILESC/C=C/OCC1CS(=O)CCS1=O
InChIInChI=1S/C8H14O3S2/c1-2-3-11-6-8-7-12(9)4-5-13(8)10/h2-3,8H,4-7H2,1H3/b3-2+
InChIKeyIPBJNBDPSQHLTL-NSCUHMNNSA-N
MW222.33 g/mol
LogP0.42
Rot. Bonds3

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

2-[[(E)-prop-1-enoxy]methyl]-1,4-dithiane 1,4-dioxide (PubChem CID 176605342) has the molecular formula C8H14O3S2 and a molecular weight of 222.33 g/mol. Its IUPAC name is 2-[[(E)-prop-1-enoxy]methyl]-1,4-dithiane 1,4-dioxide.

Molecular Properties

Compound Name2-[[(E)-prop-1-enoxy]methyl]-1,4-dithiane 1,4-dioxide
PubChem CID176605342
Molecular FormulaC8H14O3S2
Molecular Weight222.33 g/mol
Exact Mass222.04
IUPAC Name2-[[(E)-prop-1-enoxy]methyl]-1,4-dithiane 1,4-dioxide
SMILESC/C=C/OCC1CS(=O)CCS1=O
InChIInChI=1S/C8H14O3S2/c1-2-3-11-6-8-7-12(9)4-5-13(8)10/h2-3,8H,4-7H2,1H3/b3-2+
InChIKeyIPBJNBDPSQHLTL-NSCUHMNNSA-N
XLogP0.42
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 50.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[[(E)-prop-1-enoxy]methyl]-1,4-dithiane 1,4-dioxide?
The IUPAC name of 2-[[(E)-prop-1-enoxy]methyl]-1,4-dithiane 1,4-dioxide (CID 176605342) is 2-[[(E)-prop-1-enoxy]methyl]-1,4-dithiane 1,4-dioxide.
What is the SMILES notation for 2-[[(E)-prop-1-enoxy]methyl]-1,4-dithiane 1,4-dioxide?
The canonical SMILES for 2-[[(E)-prop-1-enoxy]methyl]-1,4-dithiane 1,4-dioxide is C/C=C/OCC1CS(=O)CCS1=O.
What is the InChIKey of 2-[[(E)-prop-1-enoxy]methyl]-1,4-dithiane 1,4-dioxide?
The InChIKey is IPBJNBDPSQHLTL-NSCUHMNNSA-N. The full InChI is InChI=1S/C8H14O3S2/c1-2-3-11-6-8-7-12(9)4-5-13(8)10/h2-3,8H,4-7H2,1H3/b3-2+.
What are the key properties of 2-[[(E)-prop-1-enoxy]methyl]-1,4-dithiane 1,4-dioxide?
2-[[(E)-prop-1-enoxy]methyl]-1,4-dithiane 1,4-dioxide has a molecular weight of 222.33 g/mol, XLogP of 0.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-prop-1-enoxy]methyl]-1,4-dithiane 1,4-dioxide is sourced from PubChem (CID 176605342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).