2-(2-methylprop-1-enoxymethyl)-1,4-dithiane 1,4-dioxide

C9H16O3S2 — CID 176603499

IUPAC2-(2-methylprop-1-enoxymethyl)-1,4-dithiane 1,4-dioxide
SMILESCC(C)=COCC1CS(=O)CCS1=O
InChIInChI=1S/C9H16O3S2/c1-8(2)5-12-6-9-7-13(10)3-4-14(9)11/h5,9H,3-4,6-7H2,1-2H3
InChIKeyKIEFDDBCJXKRSJ-UHFFFAOYSA-N
MW236.36 g/mol
LogP0.81
Rot. Bonds3

About 2-(2-methylprop-1-enoxymethyl)-1,4-dithiane 1,4-dioxide

2-(2-methylprop-1-enoxymethyl)-1,4-dithiane 1,4-dioxide (PubChem CID 176603499) has the molecular formula C9H16O3S2 and a molecular weight of 236.36 g/mol. Its IUPAC name is 2-(2-methylprop-1-enoxymethyl)-1,4-dithiane 1,4-dioxide.

Molecular Properties

Compound Name2-(2-methylprop-1-enoxymethyl)-1,4-dithiane 1,4-dioxide
PubChem CID176603499
Molecular FormulaC9H16O3S2
Molecular Weight236.36 g/mol
Exact Mass236.05
IUPAC Name2-(2-methylprop-1-enoxymethyl)-1,4-dithiane 1,4-dioxide
SMILESCC(C)=COCC1CS(=O)CCS1=O
InChIInChI=1S/C9H16O3S2/c1-8(2)5-12-6-9-7-13(10)3-4-14(9)11/h5,9H,3-4,6-7H2,1-2H3
InChIKeyKIEFDDBCJXKRSJ-UHFFFAOYSA-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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Related Compounds

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-Methyl-2-[2-(2-methylprop-1-enoxy)ethyl]-1,4-dithiane 1,4-dioxide
CID 176603045
2-[3-(2-Methylprop-1-enoxy)propyl]-1,4-dithiane 1,4-dioxide
CID 176603223
4-(2-Methylprop-1-enoxymethyl)thiane 1-oxide
CID 176603252
2-[2-(2-Methylprop-1-enoxy)ethyl]-1,4-dithiane
CID 176603271
2-Methyl-2-(2-methylprop-1-enoxymethyl)-1,4-dithiane
CID 176603286
2-(Cyclohexylidenemethoxymethyl)-2-methyl-1,4-dithiane 1,4-dioxide
CID 176603305
2-[1-(2-Methylprop-1-enoxy)ethyl]-1,4-dithiane 1,4-dioxide
CID 176603332
2-(2-Methylprop-1-enoxymethyl)-1,4-dithiane
CID 176603370
2-methyl-2-[[(E)-prop-1-enoxy]methyl]-1,4-dithiane 1,4-dioxide
CID 176603495

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylprop-1-enoxymethyl)-1,4-dithiane 1,4-dioxide?
The IUPAC name of 2-(2-methylprop-1-enoxymethyl)-1,4-dithiane 1,4-dioxide (CID 176603499) is 2-(2-methylprop-1-enoxymethyl)-1,4-dithiane 1,4-dioxide.
What is the SMILES notation for 2-(2-methylprop-1-enoxymethyl)-1,4-dithiane 1,4-dioxide?
The canonical SMILES for 2-(2-methylprop-1-enoxymethyl)-1,4-dithiane 1,4-dioxide is CC(C)=COCC1CS(=O)CCS1=O.
What is the InChIKey of 2-(2-methylprop-1-enoxymethyl)-1,4-dithiane 1,4-dioxide?
The InChIKey is KIEFDDBCJXKRSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3S2/c1-8(2)5-12-6-9-7-13(10)3-4-14(9)11/h5,9H,3-4,6-7H2,1-2H3.
What are the key properties of 2-(2-methylprop-1-enoxymethyl)-1,4-dithiane 1,4-dioxide?
2-(2-methylprop-1-enoxymethyl)-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-(2-methylprop-1-enoxymethyl)-1,4-dithiane 1,4-dioxide is sourced from PubChem (CID 176603499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).