2-[3-(cyclohexylidenemethoxy)propyl]thiirane

C12H20OS — CID 176605027

IUPAC2-[3-(cyclohexylidenemethoxy)propyl]thiirane
SMILESC(OCCCC1CS1)=C1CCCCC1
InChIInChI=1S/C12H20OS/c1-2-5-11(6-3-1)9-13-8-4-7-12-10-14-12/h9,12H,1-8,10H2
InChIKeyLDPJCDJDYXUKPK-UHFFFAOYSA-N
MW212.36 g/mol
LogP3.75
Rot. Bonds5

About 2-[3-(cyclohexylidenemethoxy)propyl]thiirane

2-[3-(cyclohexylidenemethoxy)propyl]thiirane (PubChem CID 176605027) has the molecular formula C12H20OS and a molecular weight of 212.36 g/mol. Its IUPAC name is 2-[3-(cyclohexylidenemethoxy)propyl]thiirane.

Molecular Properties

Compound Name2-[3-(cyclohexylidenemethoxy)propyl]thiirane
PubChem CID176605027
Molecular FormulaC12H20OS
Molecular Weight212.36 g/mol
Exact Mass212.12
IUPAC Name2-[3-(cyclohexylidenemethoxy)propyl]thiirane
SMILESC(OCCCC1CS1)=C1CCCCC1
InChIInChI=1S/C12H20OS/c1-2-5-11(6-3-1)9-13-8-4-7-12-10-14-12/h9,12H,1-8,10H2
InChIKeyLDPJCDJDYXUKPK-UHFFFAOYSA-N
XLogP3.75
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
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]-1,4-dithiane
CID 176603107
2-[3-(Cyclohexylidenemethoxy)propyl]-1,4-dithiane
CID 176603296
3-[3-(Cyclohexylidenemethoxy)propyl]thietane
CID 176603362
2-[2-(Cyclohexylidenemethoxy)ethyl]thiirane
CID 176603366
2-[2-(Cyclohexylidenemethoxy)ethyl]-2-methylthiirane
CID 176603466
2-[3-(Cyclohexylidenemethoxy)propyl]thiirane 1,1-dioxide
CID 176603496
3-[2-(Cyclohexylidenemethoxy)ethyl]thietane
CID 176603629
2-(Cyclohexylidenemethoxymethyl)-2-ethylthiirane
CID 176603687
2-[2-(Cyclohexylidenemethoxy)ethyl]-2-methylthiirane 1-oxide
CID 176603739
2-(Cyclohexylidenemethoxymethyl)-2-ethylthiirane 1-oxide
CID 176603879
2-(Cyclohexylidenemethoxymethyl)thiane
CID 176604025

Frequently Asked Questions

What is the IUPAC name of 2-[3-(cyclohexylidenemethoxy)propyl]thiirane?
The IUPAC name of 2-[3-(cyclohexylidenemethoxy)propyl]thiirane (CID 176605027) is 2-[3-(cyclohexylidenemethoxy)propyl]thiirane.
What is the SMILES notation for 2-[3-(cyclohexylidenemethoxy)propyl]thiirane?
The canonical SMILES for 2-[3-(cyclohexylidenemethoxy)propyl]thiirane is C(OCCCC1CS1)=C1CCCCC1.
What is the InChIKey of 2-[3-(cyclohexylidenemethoxy)propyl]thiirane?
The InChIKey is LDPJCDJDYXUKPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20OS/c1-2-5-11(6-3-1)9-13-8-4-7-12-10-14-12/h9,12H,1-8,10H2.
What are the key properties of 2-[3-(cyclohexylidenemethoxy)propyl]thiirane?
2-[3-(cyclohexylidenemethoxy)propyl]thiirane has a molecular weight of 212.36 g/mol, XLogP of 3.75, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(cyclohexylidenemethoxy)propyl]thiirane is sourced from PubChem (CID 176605027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).