2-[2-(cyclohexylidenemethoxy)ethyl]-2-methylthiirane 1,1-dioxide

C12H20O3S — CID 176605037

IUPAC2-[2-(cyclohexylidenemethoxy)ethyl]-2-methylthiirane 1,1-dioxide
SMILESCC1(CCOC=C2CCCCC2)CS1(=O)=O
InChIInChI=1S/C12H20O3S/c1-12(10-16(12,13)14)7-8-15-9-11-5-3-2-4-6-11/h9H,2-8,10H2,1H3
InChIKeyLLVMEUVRVOTQDT-UHFFFAOYSA-N
MW244.36 g/mol
LogP2.43
Rot. Bonds4

About 2-[2-(cyclohexylidenemethoxy)ethyl]-2-methylthiirane 1,1-dioxide

2-[2-(cyclohexylidenemethoxy)ethyl]-2-methylthiirane 1,1-dioxide (PubChem CID 176605037) has the molecular formula C12H20O3S and a molecular weight of 244.36 g/mol. Its IUPAC name is 2-[2-(cyclohexylidenemethoxy)ethyl]-2-methylthiirane 1,1-dioxide.

Molecular Properties

Compound Name2-[2-(cyclohexylidenemethoxy)ethyl]-2-methylthiirane 1,1-dioxide
PubChem CID176605037
Molecular FormulaC12H20O3S
Molecular Weight244.36 g/mol
Exact Mass244.11
IUPAC Name2-[2-(cyclohexylidenemethoxy)ethyl]-2-methylthiirane 1,1-dioxide
SMILESCC1(CCOC=C2CCCCC2)CS1(=O)=O
InChIInChI=1S/C12H20O3S/c1-12(10-16(12,13)14)7-8-15-9-11-5-3-2-4-6-11/h9H,2-8,10H2,1H3
InChIKeyLLVMEUVRVOTQDT-UHFFFAOYSA-N
XLogP2.43
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.36
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[2-(cyclopentylidenemethoxy)ethyl]-2-methylthiirane 1-oxide
CID 176605208
2-(cyclopentylidenemethoxymethyl)-2-methylthiocane 1,1-dioxide
CID 176604994
2-[3-(cyclohexylidenemethoxy)propyl]-2-ethylthiocane 1,1-dioxide
CID 176604257
2-[3-(cyclohexylidenemethoxy)propyl]-2-ethylthiolane 1,1-dioxide
CID 176604653
3-[3-(cyclohexylidenemethoxy)propyl]-3-ethylthietane 1,1-dioxide
CID 176604138
3-[3-(cyclohexylidenemethoxy)propyl]-3-ethylthiolane 1,1-dioxide
CID 176603077
2-[2-(cyclopentylidenemethoxy)ethyl]-2-methylthiolane
CID 176603352
2-(cyclohexylidenemethoxymethyl)-2-ethyl-1,4-dithiane 1,1,4,4-tetraoxide
CID 176604727
2-(cyclopentylidenemethoxymethyl)-2-ethylthiane 1,1-dioxide
CID 176603682
3-(cyclopentylidenemethoxymethyl)-3-ethylthietane 1,1-dioxide
CID 176603703
4-(cyclopentylidenemethoxymethyl)-4-methylthiane 1,1-dioxide
CID 176603248
2-[3-(cyclohexylidenemethoxy)propyl]-2-ethylthiirane
CID 176605301

Frequently Asked Questions

What is the IUPAC name of 2-[2-(cyclohexylidenemethoxy)ethyl]-2-methylthiirane 1,1-dioxide?
The IUPAC name of 2-[2-(cyclohexylidenemethoxy)ethyl]-2-methylthiirane 1,1-dioxide (CID 176605037) is 2-[2-(cyclohexylidenemethoxy)ethyl]-2-methylthiirane 1,1-dioxide.
What is the SMILES notation for 2-[2-(cyclohexylidenemethoxy)ethyl]-2-methylthiirane 1,1-dioxide?
The canonical SMILES for 2-[2-(cyclohexylidenemethoxy)ethyl]-2-methylthiirane 1,1-dioxide is CC1(CCOC=C2CCCCC2)CS1(=O)=O.
What is the InChIKey of 2-[2-(cyclohexylidenemethoxy)ethyl]-2-methylthiirane 1,1-dioxide?
The InChIKey is LLVMEUVRVOTQDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3S/c1-12(10-16(12,13)14)7-8-15-9-11-5-3-2-4-6-11/h9H,2-8,10H2,1H3.
What are the key properties of 2-[2-(cyclohexylidenemethoxy)ethyl]-2-methylthiirane 1,1-dioxide?
2-[2-(cyclohexylidenemethoxy)ethyl]-2-methylthiirane 1,1-dioxide has a molecular weight of 244.36 g/mol, XLogP of 2.43, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(cyclohexylidenemethoxy)ethyl]-2-methylthiirane 1,1-dioxide is sourced from PubChem (CID 176605037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).