2-(2-ethenoxyethyl)-2-methylthiepane 1,1-dioxide

C11H20O3S — CID 176603019

IUPAC2-(2-ethenoxyethyl)-2-methylthiepane 1,1-dioxide
SMILESC=COCCC1(C)CCCCCS1(=O)=O
InChIInChI=1S/C11H20O3S/c1-3-14-9-8-11(2)7-5-4-6-10-15(11,12)13/h3H,1,4-10H2,2H3
InChIKeyMLVPWSOIXDPJBV-UHFFFAOYSA-N
MW232.34 g/mol
LogP2.28
Rot. Bonds4

About 2-(2-ethenoxyethyl)-2-methylthiepane 1,1-dioxide

2-(2-ethenoxyethyl)-2-methylthiepane 1,1-dioxide (PubChem CID 176603019) has the molecular formula C11H20O3S and a molecular weight of 232.34 g/mol. Its IUPAC name is 2-(2-ethenoxyethyl)-2-methylthiepane 1,1-dioxide.

Molecular Properties

Compound Name2-(2-ethenoxyethyl)-2-methylthiepane 1,1-dioxide
PubChem CID176603019
Molecular FormulaC11H20O3S
Molecular Weight232.34 g/mol
Exact Mass232.11
IUPAC Name2-(2-ethenoxyethyl)-2-methylthiepane 1,1-dioxide
SMILESC=COCCC1(C)CCCCCS1(=O)=O
InChIInChI=1S/C11H20O3S/c1-3-14-9-8-11(2)7-5-4-6-10-15(11,12)13/h3H,1,4-10H2,2H3
InChIKeyMLVPWSOIXDPJBV-UHFFFAOYSA-N
XLogP2.28
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.34
LogP ≤ 52.28
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-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-(Ethenoxymethyl)-2-ethylthiocane 1-oxide
CID 176603011
2-(2-Ethenoxyethyl)-2-methylthiane 1,1-dioxide
CID 176603113
2-(Ethenoxymethyl)-2-ethylthiepane
CID 176603142
2-(Ethenoxymethyl)-2-methylthiocane 1-oxide
CID 176603149
2-(2-Ethenoxyethyl)-2-methylthiepane 1-oxide
CID 176603186
3-(Ethenoxymethyl)-3-ethylthiepane 1-oxide
CID 176603212
3-(3-Ethenoxypropyl)thiane 1,1-dioxide
CID 176603407
3-[3-[(E)-prop-1-enoxy]propyl]thiepane 1-oxide
CID 176603468
2-(Ethenoxymethyl)-2-ethylthiane 1,1-dioxide
CID 176603497
4-(3-Ethenoxypropyl)-4-ethylthiepane 1-oxide
CID 176603507

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethenoxyethyl)-2-methylthiepane 1,1-dioxide?
The IUPAC name of 2-(2-ethenoxyethyl)-2-methylthiepane 1,1-dioxide (CID 176603019) is 2-(2-ethenoxyethyl)-2-methylthiepane 1,1-dioxide.
What is the SMILES notation for 2-(2-ethenoxyethyl)-2-methylthiepane 1,1-dioxide?
The canonical SMILES for 2-(2-ethenoxyethyl)-2-methylthiepane 1,1-dioxide is C=COCCC1(C)CCCCCS1(=O)=O.
What is the InChIKey of 2-(2-ethenoxyethyl)-2-methylthiepane 1,1-dioxide?
The InChIKey is MLVPWSOIXDPJBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O3S/c1-3-14-9-8-11(2)7-5-4-6-10-15(11,12)13/h3H,1,4-10H2,2H3.
What are the key properties of 2-(2-ethenoxyethyl)-2-methylthiepane 1,1-dioxide?
2-(2-ethenoxyethyl)-2-methylthiepane 1,1-dioxide has a molecular weight of 232.34 g/mol, XLogP of 2.28, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethenoxyethyl)-2-methylthiepane 1,1-dioxide is sourced from PubChem (CID 176603019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).