3-(ethenoxymethyl)-3-ethylthiepane 1-oxide

C11H20O2S — CID 176603212

IUPAC3-(ethenoxymethyl)-3-ethylthiepane 1-oxide
SMILESC=COCC1(CC)CCCCS(=O)C1
InChIInChI=1S/C11H20O2S/c1-3-11(9-13-4-2)7-5-6-8-14(12)10-11/h4H,2-3,5-10H2,1H3
InChIKeyFVFQISUTGQPBKC-UHFFFAOYSA-N
MW216.35 g/mol
LogP2.48
Rot. Bonds4

About 3-(ethenoxymethyl)-3-ethylthiepane 1-oxide

3-(ethenoxymethyl)-3-ethylthiepane 1-oxide (PubChem CID 176603212) has the molecular formula C11H20O2S and a molecular weight of 216.35 g/mol. Its IUPAC name is 3-(ethenoxymethyl)-3-ethylthiepane 1-oxide.

Molecular Properties

Compound Name3-(ethenoxymethyl)-3-ethylthiepane 1-oxide
PubChem CID176603212
Molecular FormulaC11H20O2S
Molecular Weight216.35 g/mol
Exact Mass216.12
IUPAC Name3-(ethenoxymethyl)-3-ethylthiepane 1-oxide
SMILESC=COCC1(CC)CCCCS(=O)C1
InChIInChI=1S/C11H20O2S/c1-3-11(9-13-4-2)7-5-6-8-14(12)10-11/h4H,2-3,5-10H2,1H3
InChIKeyFVFQISUTGQPBKC-UHFFFAOYSA-N
XLogP2.48
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.35
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2-Ethenoxyethyl)-2-methylthiepane 1,1-dioxide
CID 176603019
2-(3-Ethenoxypropyl)-2-ethylthiolane 1-oxide
CID 176603096
2-(2-Ethenoxyethyl)-2-methylthiepane 1-oxide
CID 176603186
3-Methyl-3-(2-methylprop-1-enoxymethyl)thiepane 1-oxide
CID 176603423
2-(Ethenoxymethyl)-2-ethylthiane 1-oxide
CID 176603484
4-(3-Ethenoxypropyl)-4-ethylthiepane 1-oxide
CID 176603507
3-(Ethenoxymethyl)-3-ethylthiane 1-oxide
CID 176603530
3-(Ethenoxymethyl)-3-methylthiepane 1-oxide
CID 176603598
4-(3-Ethenoxypropyl)-4-ethylthiane 1-oxide
CID 176603733
3-(1-Ethenoxyethyl)thiepane 1,1-dioxide
CID 176603737
3-(3-Ethenoxypropyl)-3-ethylthiane 1-oxide
CID 176603743
4-Ethyl-4-[3-(2-methylprop-1-enoxy)propyl]thiepane 1-oxide
CID 176603761

Frequently Asked Questions

What is the IUPAC name of 3-(ethenoxymethyl)-3-ethylthiepane 1-oxide?
The IUPAC name of 3-(ethenoxymethyl)-3-ethylthiepane 1-oxide (CID 176603212) is 3-(ethenoxymethyl)-3-ethylthiepane 1-oxide.
What is the SMILES notation for 3-(ethenoxymethyl)-3-ethylthiepane 1-oxide?
The canonical SMILES for 3-(ethenoxymethyl)-3-ethylthiepane 1-oxide is C=COCC1(CC)CCCCS(=O)C1.
What is the InChIKey of 3-(ethenoxymethyl)-3-ethylthiepane 1-oxide?
The InChIKey is FVFQISUTGQPBKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2S/c1-3-11(9-13-4-2)7-5-6-8-14(12)10-11/h4H,2-3,5-10H2,1H3.
What are the key properties of 3-(ethenoxymethyl)-3-ethylthiepane 1-oxide?
3-(ethenoxymethyl)-3-ethylthiepane 1-oxide has a molecular weight of 216.35 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethenoxymethyl)-3-ethylthiepane 1-oxide is sourced from PubChem (CID 176603212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).