2-[3-(2-methylprop-1-enoxy)propyl]-1,4-dithiane 1,4-dioxide

C11H20O3S2 — CID 176603223

IUPAC2-[3-(2-methylprop-1-enoxy)propyl]-1,4-dithiane 1,4-dioxide
SMILESCC(C)=COCCCC1CS(=O)CCS1=O
InChIInChI=1S/C11H20O3S2/c1-10(2)8-14-5-3-4-11-9-15(12)6-7-16(11)13/h8,11H,3-7,9H2,1-2H3
InChIKeyMDLOPKDGQOWZOG-UHFFFAOYSA-N
MW264.41 g/mol
LogP1.59
Rot. Bonds5

About 2-[3-(2-methylprop-1-enoxy)propyl]-1,4-dithiane 1,4-dioxide

2-[3-(2-methylprop-1-enoxy)propyl]-1,4-dithiane 1,4-dioxide (PubChem CID 176603223) has the molecular formula C11H20O3S2 and a molecular weight of 264.41 g/mol. Its IUPAC name is 2-[3-(2-methylprop-1-enoxy)propyl]-1,4-dithiane 1,4-dioxide.

Molecular Properties

Compound Name2-[3-(2-methylprop-1-enoxy)propyl]-1,4-dithiane 1,4-dioxide
PubChem CID176603223
Molecular FormulaC11H20O3S2
Molecular Weight264.41 g/mol
Exact Mass264.09
IUPAC Name2-[3-(2-methylprop-1-enoxy)propyl]-1,4-dithiane 1,4-dioxide
SMILESCC(C)=COCCCC1CS(=O)CCS1=O
InChIInChI=1S/C11H20O3S2/c1-10(2)8-14-5-3-4-11-9-15(12)6-7-16(11)13/h8,11H,3-7,9H2,1-2H3
InChIKeyMDLOPKDGQOWZOG-UHFFFAOYSA-N
XLogP1.59
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-Methylprop-2-enylsulfonyl)oxane
CID 162418091
(S)-2-((2-methylallyl)sulfonyl)tetrahydro-2H-pyran
CID 162786691
4-[2-(2-Methylprop-1-enoxy)ethyl]thiane 1,1-dioxide
CID 176602955
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-Methyl-2-(2-methylprop-1-enoxymethyl)thiane 1-oxide
CID 176602999
3-[2-(2-Methylprop-1-enoxy)ethyl]thiane 1-oxide
CID 176603043
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-[1-(2-Methylprop-1-enoxy)ethyl]thiane 1-oxide
CID 176603147
2-[2-(Cyclopentylidenemethoxy)ethyl]-2-methyl-1,4-dithiane 1,4-dioxide
CID 176603226
2-[2-(Cyclopentylidenemethoxy)ethyl]-1,4-dithiane 1,4-dioxide
CID 176603245

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-methylprop-1-enoxy)propyl]-1,4-dithiane 1,4-dioxide?
The IUPAC name of 2-[3-(2-methylprop-1-enoxy)propyl]-1,4-dithiane 1,4-dioxide (CID 176603223) is 2-[3-(2-methylprop-1-enoxy)propyl]-1,4-dithiane 1,4-dioxide.
What is the SMILES notation for 2-[3-(2-methylprop-1-enoxy)propyl]-1,4-dithiane 1,4-dioxide?
The canonical SMILES for 2-[3-(2-methylprop-1-enoxy)propyl]-1,4-dithiane 1,4-dioxide is CC(C)=COCCCC1CS(=O)CCS1=O.
What is the InChIKey of 2-[3-(2-methylprop-1-enoxy)propyl]-1,4-dithiane 1,4-dioxide?
The InChIKey is MDLOPKDGQOWZOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O3S2/c1-10(2)8-14-5-3-4-11-9-15(12)6-7-16(11)13/h8,11H,3-7,9H2,1-2H3.
What are the key properties of 2-[3-(2-methylprop-1-enoxy)propyl]-1,4-dithiane 1,4-dioxide?
2-[3-(2-methylprop-1-enoxy)propyl]-1,4-dithiane 1,4-dioxide has a molecular weight of 264.41 g/mol, XLogP of 1.59, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-methylprop-1-enoxy)propyl]-1,4-dithiane 1,4-dioxide is sourced from PubChem (CID 176603223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).