2-(ethenoxymethyl)-2-ethylthiocane 1-oxide

C12H22O2S — CID 176603011

IUPAC2-(ethenoxymethyl)-2-ethylthiocane 1-oxide
SMILESC=COCC1(CC)CCCCCCS1=O
InChIInChI=1S/C12H22O2S/c1-3-12(11-14-4-2)9-7-5-6-8-10-15(12)13/h4H,2-3,5-11H2,1H3
InChIKeyKNDUYGXFGWPGQA-UHFFFAOYSA-N
MW230.37 g/mol
LogP3.01
Rot. Bonds4

About 2-(ethenoxymethyl)-2-ethylthiocane 1-oxide

2-(ethenoxymethyl)-2-ethylthiocane 1-oxide (PubChem CID 176603011) has the molecular formula C12H22O2S and a molecular weight of 230.37 g/mol. Its IUPAC name is 2-(ethenoxymethyl)-2-ethylthiocane 1-oxide.

Molecular Properties

Compound Name2-(ethenoxymethyl)-2-ethylthiocane 1-oxide
PubChem CID176603011
Molecular FormulaC12H22O2S
Molecular Weight230.37 g/mol
Exact Mass230.13
IUPAC Name2-(ethenoxymethyl)-2-ethylthiocane 1-oxide
SMILESC=COCC1(CC)CCCCCCS1=O
InChIInChI=1S/C12H22O2S/c1-3-12(11-14-4-2)9-7-5-6-8-10-15(12)13/h4H,2-3,5-11H2,1H3
InChIKeyKNDUYGXFGWPGQA-UHFFFAOYSA-N
XLogP3.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.37
LogP ≤ 53.01
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-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]thiocane 1,1-dioxide
CID 176602991
2-(2-Ethenoxyethyl)-2-methylthiepane 1,1-dioxide
CID 176603019
2-(Ethenoxymethyl)thiocane 1-oxide
CID 176603086
2-(3-Ethenoxypropyl)-2-ethylthiolane 1-oxide
CID 176603096
2-Ethyl-2-[3-(2-methylprop-1-enoxy)propyl]thiocane 1-oxide
CID 176603128
2-(Ethenoxymethyl)-2-methylthiocane 1-oxide
CID 176603149
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-[2-(2-Methylprop-1-enoxy)ethyl]thiocane 1,1-dioxide
CID 176603320
2-Methyl-2-(2-methylprop-1-enoxymethyl)thiocane 1,1-dioxide
CID 176603388
2-(Ethenoxymethyl)-2-ethylthiane 1-oxide
CID 176603484
2-Methyl-2-(2-methylprop-1-enoxymethyl)thiocane 1-oxide
CID 176603544

Frequently Asked Questions

What is the IUPAC name of 2-(ethenoxymethyl)-2-ethylthiocane 1-oxide?
The IUPAC name of 2-(ethenoxymethyl)-2-ethylthiocane 1-oxide (CID 176603011) is 2-(ethenoxymethyl)-2-ethylthiocane 1-oxide.
What is the SMILES notation for 2-(ethenoxymethyl)-2-ethylthiocane 1-oxide?
The canonical SMILES for 2-(ethenoxymethyl)-2-ethylthiocane 1-oxide is C=COCC1(CC)CCCCCCS1=O.
What is the InChIKey of 2-(ethenoxymethyl)-2-ethylthiocane 1-oxide?
The InChIKey is KNDUYGXFGWPGQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2S/c1-3-12(11-14-4-2)9-7-5-6-8-10-15(12)13/h4H,2-3,5-11H2,1H3.
What are the key properties of 2-(ethenoxymethyl)-2-ethylthiocane 1-oxide?
2-(ethenoxymethyl)-2-ethylthiocane 1-oxide has a molecular weight of 230.37 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethenoxymethyl)-2-ethylthiocane 1-oxide is sourced from PubChem (CID 176603011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).