2-ethyl-2-[[(E)-prop-1-enoxy]methyl]thiepane 1,1-dioxide

C12H22O3S — CID 176603649

IUPAC2-ethyl-2-[[(E)-prop-1-enoxy]methyl]thiepane 1,1-dioxide
SMILESC/C=C/OCC1(CC)CCCCCS1(=O)=O
InChIInChI=1S/C12H22O3S/c1-3-9-15-11-12(4-2)8-6-5-7-10-16(12,13)14/h3,9H,4-8,10-11H2,1-2H3/b9-3+
InChIKeyOCOUBVWCXZVFGG-YCRREMRBSA-N
MW246.37 g/mol
LogP2.67
Rot. Bonds4

About 2-ethyl-2-[[(E)-prop-1-enoxy]methyl]thiepane 1,1-dioxide

2-ethyl-2-[[(E)-prop-1-enoxy]methyl]thiepane 1,1-dioxide (PubChem CID 176603649) has the molecular formula C12H22O3S and a molecular weight of 246.37 g/mol. Its IUPAC name is 2-ethyl-2-[[(E)-prop-1-enoxy]methyl]thiepane 1,1-dioxide.

Molecular Properties

Compound Name2-ethyl-2-[[(E)-prop-1-enoxy]methyl]thiepane 1,1-dioxide
PubChem CID176603649
Molecular FormulaC12H22O3S
Molecular Weight246.37 g/mol
Exact Mass246.13
IUPAC Name2-ethyl-2-[[(E)-prop-1-enoxy]methyl]thiepane 1,1-dioxide
SMILESC/C=C/OCC1(CC)CCCCCS1(=O)=O
InChIInChI=1S/C12H22O3S/c1-3-9-15-11-12(4-2)8-6-5-7-10-16(12,13)14/h3,9H,4-8,10-11H2,1-2H3/b9-3+
InChIKeyOCOUBVWCXZVFGG-YCRREMRBSA-N
XLogP2.67
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.37
LogP ≤ 52.67
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

3-ethyl-3-[3-[(E)-prop-1-enoxy]propyl]thiane 1,1-dioxide
CID 176602912
2-(Cyclopentylidenemethoxymethyl)-2-ethylthiepane 1,1-dioxide
CID 176602952
2-Methyl-2-[2-(2-methylprop-1-enoxy)ethyl]thiepane 1-oxide
CID 176602985
2-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]thiocane 1,1-dioxide
CID 176602991
2-(2-Ethenoxyethyl)-2-methylthiepane 1,1-dioxide
CID 176603019
3-[3-[(E)-prop-1-enoxy]propyl]thiane 1,1-dioxide
CID 176603078
2-(2-Ethenoxyethyl)-2-methylthiepane 1-oxide
CID 176603186
3-methyl-3-[2-[(E)-prop-1-enoxy]ethyl]thiocane 1,1-dioxide
CID 176603201
3-[3-(2-Methylprop-1-enoxy)propyl]thiepane 1-oxide
CID 176603209
3-[2-(2-Methylprop-1-enoxy)ethyl]thiocane 1,1-dioxide
CID 176603320
2-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]thiolane 1-oxide
CID 176603365
2-ethyl-2-[[(E)-prop-1-enoxy]methyl]thiane 1,1-dioxide
CID 176603372

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[[(E)-prop-1-enoxy]methyl]thiepane 1,1-dioxide?
The IUPAC name of 2-ethyl-2-[[(E)-prop-1-enoxy]methyl]thiepane 1,1-dioxide (CID 176603649) is 2-ethyl-2-[[(E)-prop-1-enoxy]methyl]thiepane 1,1-dioxide.
What is the SMILES notation for 2-ethyl-2-[[(E)-prop-1-enoxy]methyl]thiepane 1,1-dioxide?
The canonical SMILES for 2-ethyl-2-[[(E)-prop-1-enoxy]methyl]thiepane 1,1-dioxide is C/C=C/OCC1(CC)CCCCCS1(=O)=O.
What is the InChIKey of 2-ethyl-2-[[(E)-prop-1-enoxy]methyl]thiepane 1,1-dioxide?
The InChIKey is OCOUBVWCXZVFGG-YCRREMRBSA-N. The full InChI is InChI=1S/C12H22O3S/c1-3-9-15-11-12(4-2)8-6-5-7-10-16(12,13)14/h3,9H,4-8,10-11H2,1-2H3/b9-3+.
What are the key properties of 2-ethyl-2-[[(E)-prop-1-enoxy]methyl]thiepane 1,1-dioxide?
2-ethyl-2-[[(E)-prop-1-enoxy]methyl]thiepane 1,1-dioxide has a molecular weight of 246.37 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[[(E)-prop-1-enoxy]methyl]thiepane 1,1-dioxide is sourced from PubChem (CID 176603649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).