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

C9H16O3S2 — CID 176603495

IUPAC2-methyl-2-[[(E)-prop-1-enoxy]methyl]-1,4-dithiane 1,4-dioxide
SMILESC/C=C/OCC1(C)CS(=O)CCS1=O
InChIInChI=1S/C9H16O3S2/c1-3-4-12-7-9(2)8-13(10)5-6-14(9)11/h3-4H,5-8H2,1-2H3/b4-3+
InChIKeyJMIULVVLRVWBMR-ONEGZZNKSA-N
MW236.36 g/mol
LogP0.81
Rot. Bonds3

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

2-methyl-2-[[(E)-prop-1-enoxy]methyl]-1,4-dithiane 1,4-dioxide (PubChem CID 176603495) has the molecular formula C9H16O3S2 and a molecular weight of 236.36 g/mol. Its IUPAC name is 2-methyl-2-[[(E)-prop-1-enoxy]methyl]-1,4-dithiane 1,4-dioxide.

Molecular Properties

Compound Name2-methyl-2-[[(E)-prop-1-enoxy]methyl]-1,4-dithiane 1,4-dioxide
PubChem CID176603495
Molecular FormulaC9H16O3S2
Molecular Weight236.36 g/mol
Exact Mass236.05
IUPAC Name2-methyl-2-[[(E)-prop-1-enoxy]methyl]-1,4-dithiane 1,4-dioxide
SMILESC/C=C/OCC1(C)CS(=O)CCS1=O
InChIInChI=1S/C9H16O3S2/c1-3-4-12-7-9(2)8-13(10)5-6-14(9)11/h3-4H,5-8H2,1-2H3/b4-3+
InChIKeyJMIULVVLRVWBMR-ONEGZZNKSA-N
XLogP0.81
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[[(E)-prop-1-enoxy]methyl]-1,4-dithiane 1,4-dioxide?
The IUPAC name of 2-methyl-2-[[(E)-prop-1-enoxy]methyl]-1,4-dithiane 1,4-dioxide (CID 176603495) is 2-methyl-2-[[(E)-prop-1-enoxy]methyl]-1,4-dithiane 1,4-dioxide.
What is the SMILES notation for 2-methyl-2-[[(E)-prop-1-enoxy]methyl]-1,4-dithiane 1,4-dioxide?
The canonical SMILES for 2-methyl-2-[[(E)-prop-1-enoxy]methyl]-1,4-dithiane 1,4-dioxide is C/C=C/OCC1(C)CS(=O)CCS1=O.
What is the InChIKey of 2-methyl-2-[[(E)-prop-1-enoxy]methyl]-1,4-dithiane 1,4-dioxide?
The InChIKey is JMIULVVLRVWBMR-ONEGZZNKSA-N. The full InChI is InChI=1S/C9H16O3S2/c1-3-4-12-7-9(2)8-13(10)5-6-14(9)11/h3-4H,5-8H2,1-2H3/b4-3+.
What are the key properties of 2-methyl-2-[[(E)-prop-1-enoxy]methyl]-1,4-dithiane 1,4-dioxide?
2-methyl-2-[[(E)-prop-1-enoxy]methyl]-1,4-dithiane 1,4-dioxide has a molecular weight of 236.36 g/mol, XLogP of 0.81, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[[(E)-prop-1-enoxy]methyl]-1,4-dithiane 1,4-dioxide is sourced from PubChem (CID 176603495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).