2-(cyclohexylidenemethoxymethyl)-2-ethylthiirane 1-oxide

C12H20O2S — CID 176603879

IUPAC2-(cyclohexylidenemethoxymethyl)-2-ethylthiirane 1-oxide
SMILESCCC1(COC=C2CCCCC2)CS1=O
InChIInChI=1S/C12H20O2S/c1-2-12(10-15(12)13)9-14-8-11-6-4-3-5-7-11/h8H,2-7,9-10H2,1H3
InChIKeyHBXDGRKHJKXAEK-UHFFFAOYSA-N
MW228.36 g/mol
LogP2.76
Rot. Bonds4

About 2-(cyclohexylidenemethoxymethyl)-2-ethylthiirane 1-oxide

2-(cyclohexylidenemethoxymethyl)-2-ethylthiirane 1-oxide (PubChem CID 176603879) has the molecular formula C12H20O2S and a molecular weight of 228.36 g/mol. Its IUPAC name is 2-(cyclohexylidenemethoxymethyl)-2-ethylthiirane 1-oxide.

Molecular Properties

Compound Name2-(cyclohexylidenemethoxymethyl)-2-ethylthiirane 1-oxide
PubChem CID176603879
Molecular FormulaC12H20O2S
Molecular Weight228.36 g/mol
Exact Mass228.12
IUPAC Name2-(cyclohexylidenemethoxymethyl)-2-ethylthiirane 1-oxide
SMILESCCC1(COC=C2CCCCC2)CS1=O
InChIInChI=1S/C12H20O2S/c1-2-12(10-15(12)13)9-14-8-11-6-4-3-5-7-11/h8H,2-7,9-10H2,1H3
InChIKeyHBXDGRKHJKXAEK-UHFFFAOYSA-N
XLogP2.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.36
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(Cyclopentylidenemethoxy)ethyl]-2-methylthiirane 1,1-dioxide
CID 176602931
2-(Cyclohexylidenemethoxymethyl)-2-methylthiirane
CID 176602948
2-[2-(Cyclohexylidenemethoxy)ethyl]-2-methyl-1,4-dithiane 1,4-dioxide
CID 176603185
2-(Cyclohexylidenemethoxymethyl)thiirane 1,1-dioxide
CID 176603265
2-[2-(Cyclohexylidenemethoxy)ethyl]thiirane
CID 176603366
2-[2-(Cyclohexylidenemethoxy)ethyl]-2-methylthiirane
CID 176603466
2-(Cyclohexylidenemethoxymethyl)-2-ethyl-1,4-dithiane 1,4-dioxide
CID 176603470
2-(Cyclohexylidenemethoxymethyl)-2-methylthiirane 1,1-dioxide
CID 176603476
2-Methyl-2-[2-(2-methylprop-1-enoxy)ethyl]thiirane 1-oxide
CID 176603493
2-[3-(Cyclohexylidenemethoxy)propyl]thiirane 1,1-dioxide
CID 176603496
3-(Cyclohexylidenemethoxymethyl)-3-ethylthietane 1-oxide
CID 176603571
2-(Cyclohexylidenemethoxymethyl)-2-ethylthiirane
CID 176603687

Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexylidenemethoxymethyl)-2-ethylthiirane 1-oxide?
The IUPAC name of 2-(cyclohexylidenemethoxymethyl)-2-ethylthiirane 1-oxide (CID 176603879) is 2-(cyclohexylidenemethoxymethyl)-2-ethylthiirane 1-oxide.
What is the SMILES notation for 2-(cyclohexylidenemethoxymethyl)-2-ethylthiirane 1-oxide?
The canonical SMILES for 2-(cyclohexylidenemethoxymethyl)-2-ethylthiirane 1-oxide is CCC1(COC=C2CCCCC2)CS1=O.
What is the InChIKey of 2-(cyclohexylidenemethoxymethyl)-2-ethylthiirane 1-oxide?
The InChIKey is HBXDGRKHJKXAEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2S/c1-2-12(10-15(12)13)9-14-8-11-6-4-3-5-7-11/h8H,2-7,9-10H2,1H3.
What are the key properties of 2-(cyclohexylidenemethoxymethyl)-2-ethylthiirane 1-oxide?
2-(cyclohexylidenemethoxymethyl)-2-ethylthiirane 1-oxide has a molecular weight of 228.36 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexylidenemethoxymethyl)-2-ethylthiirane 1-oxide is sourced from PubChem (CID 176603879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).