2-[2-(cyclohexylidenemethoxy)ethyl]-2-methylthiirane

C12H20OS — CID 176603466

IUPAC2-[2-(cyclohexylidenemethoxy)ethyl]-2-methylthiirane
SMILESCC1(CCOC=C2CCCCC2)CS1
InChIInChI=1S/C12H20OS/c1-12(10-14-12)7-8-13-9-11-5-3-2-4-6-11/h9H,2-8,10H2,1H3
InChIKeyKBDOASQOHNTAJK-UHFFFAOYSA-N
MW212.36 g/mol
LogP3.75
Rot. Bonds4

About 2-[2-(cyclohexylidenemethoxy)ethyl]-2-methylthiirane

2-[2-(cyclohexylidenemethoxy)ethyl]-2-methylthiirane (PubChem CID 176603466) has the molecular formula C12H20OS and a molecular weight of 212.36 g/mol. Its IUPAC name is 2-[2-(cyclohexylidenemethoxy)ethyl]-2-methylthiirane.

Molecular Properties

Compound Name2-[2-(cyclohexylidenemethoxy)ethyl]-2-methylthiirane
PubChem CID176603466
Molecular FormulaC12H20OS
Molecular Weight212.36 g/mol
Exact Mass212.12
IUPAC Name2-[2-(cyclohexylidenemethoxy)ethyl]-2-methylthiirane
SMILESCC1(CCOC=C2CCCCC2)CS1
InChIInChI=1S/C12H20OS/c1-12(10-14-12)7-8-13-9-11-5-3-2-4-6-11/h9H,2-8,10H2,1H3
InChIKeyKBDOASQOHNTAJK-UHFFFAOYSA-N
XLogP3.75
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.36
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(Cyclohexylidenemethoxymethyl)-2-methylthiirane
CID 176602948
2-[2-(Cyclohexylidenemethoxy)ethyl]thiirane
CID 176603366
2-(Cyclopentylidenemethoxymethyl)-2-ethylthiirane
CID 176603545
3-[2-(Cyclohexylidenemethoxy)ethyl]thietane
CID 176603629
2-(Cyclohexylidenemethoxymethyl)-2-ethylthiirane
CID 176603687
2-[2-(Cyclohexylidenemethoxy)ethyl]-2-methylthiirane 1-oxide
CID 176603739
2-[2-(Cyclopentylidenemethoxy)ethyl]-2-methylthiirane
CID 176603836
3-(Cyclohexylidenemethoxymethyl)-3-methylthiolane
CID 176603850
2-(Cyclohexylidenemethoxymethyl)-2-ethylthiirane 1-oxide
CID 176603879
3-[2-(Cyclohexylidenemethoxy)ethyl]-3-methylthietane
CID 176604102
2-(Cyclohexylidenemethoxymethyl)-2-ethyl-1,4-dithiane
CID 176604193
3-(Cyclohexylidenemethoxymethyl)thiolane
CID 176604326

Frequently Asked Questions

What is the IUPAC name of 2-[2-(cyclohexylidenemethoxy)ethyl]-2-methylthiirane?
The IUPAC name of 2-[2-(cyclohexylidenemethoxy)ethyl]-2-methylthiirane (CID 176603466) is 2-[2-(cyclohexylidenemethoxy)ethyl]-2-methylthiirane.
What is the SMILES notation for 2-[2-(cyclohexylidenemethoxy)ethyl]-2-methylthiirane?
The canonical SMILES for 2-[2-(cyclohexylidenemethoxy)ethyl]-2-methylthiirane is CC1(CCOC=C2CCCCC2)CS1.
What is the InChIKey of 2-[2-(cyclohexylidenemethoxy)ethyl]-2-methylthiirane?
The InChIKey is KBDOASQOHNTAJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20OS/c1-12(10-14-12)7-8-13-9-11-5-3-2-4-6-11/h9H,2-8,10H2,1H3.
What are the key properties of 2-[2-(cyclohexylidenemethoxy)ethyl]-2-methylthiirane?
2-[2-(cyclohexylidenemethoxy)ethyl]-2-methylthiirane has a molecular weight of 212.36 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(cyclohexylidenemethoxy)ethyl]-2-methylthiirane is sourced from PubChem (CID 176603466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).