2-[3-(cyclohexylidenemethoxy)propyl]-2-ethylthiolane 1,1-dioxide

C16H28O3S — CID 176604653

IUPAC2-[3-(cyclohexylidenemethoxy)propyl]-2-ethylthiolane 1,1-dioxide
SMILESCCC1(CCCOC=C2CCCCC2)CCCS1(=O)=O
InChIInChI=1S/C16H28O3S/c1-2-16(11-7-13-20(16,17)18)10-6-12-19-14-15-8-4-3-5-9-15/h14H,2-13H2,1H3
InChIKeyYFPPCTDIYSIZBQ-UHFFFAOYSA-N
MW300.46 g/mol
LogP3.99
Rot. Bonds6

About 2-[3-(cyclohexylidenemethoxy)propyl]-2-ethylthiolane 1,1-dioxide

2-[3-(cyclohexylidenemethoxy)propyl]-2-ethylthiolane 1,1-dioxide (PubChem CID 176604653) has the molecular formula C16H28O3S and a molecular weight of 300.46 g/mol. Its IUPAC name is 2-[3-(cyclohexylidenemethoxy)propyl]-2-ethylthiolane 1,1-dioxide.

Molecular Properties

Compound Name2-[3-(cyclohexylidenemethoxy)propyl]-2-ethylthiolane 1,1-dioxide
PubChem CID176604653
Molecular FormulaC16H28O3S
Molecular Weight300.46 g/mol
Exact Mass300.18
IUPAC Name2-[3-(cyclohexylidenemethoxy)propyl]-2-ethylthiolane 1,1-dioxide
SMILESCCC1(CCCOC=C2CCCCC2)CCCS1(=O)=O
InChIInChI=1S/C16H28O3S/c1-2-16(11-7-13-20(16,17)18)10-6-12-19-14-15-8-4-3-5-9-15/h14H,2-13H2,1H3
InChIKeyYFPPCTDIYSIZBQ-UHFFFAOYSA-N
XLogP3.99
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.46
LogP ≤ 53.99
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'}

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Related Compounds

2-[3-(cyclohexylidenemethoxy)propyl]-2-ethylthiocane 1,1-dioxide
CID 176604257
2-(cyclopentylidenemethoxymethyl)-2-ethylthiane 1,1-dioxide
CID 176603682
3-[3-(cyclohexylidenemethoxy)propyl]-3-ethylthiolane 1,1-dioxide
CID 176603077
3-[3-(cyclohexylidenemethoxy)propyl]-3-ethylthietane 1,1-dioxide
CID 176604138
2-(cyclohexylidenemethoxymethyl)-2-ethyl-1,4-dithiane 1,1,4,4-tetraoxide
CID 176604727
2-[2-(cyclohexylidenemethoxy)ethyl]-2-methylthiirane 1,1-dioxide
CID 176605037
2-[3-(cyclohexylidenemethoxy)propyl]-2-ethylthiirane
CID 176605301
2-(cyclopentylidenemethoxymethyl)-2-methylthiocane 1,1-dioxide
CID 176604994
4-[3-(cyclohexylidenemethoxy)propyl]-4-ethylthiepane
CID 176604743
3-[3-(cyclohexylidenemethoxy)propyl]thiolane 1,1-dioxide
CID 176604095
undecoxymethylidenecyclobutane
CID 165120762
3-(cyclopentylidenemethoxymethyl)-3-ethylthietane 1,1-dioxide
CID 176603703

Frequently Asked Questions

What is the IUPAC name of 2-[3-(cyclohexylidenemethoxy)propyl]-2-ethylthiolane 1,1-dioxide?
The IUPAC name of 2-[3-(cyclohexylidenemethoxy)propyl]-2-ethylthiolane 1,1-dioxide (CID 176604653) is 2-[3-(cyclohexylidenemethoxy)propyl]-2-ethylthiolane 1,1-dioxide.
What is the SMILES notation for 2-[3-(cyclohexylidenemethoxy)propyl]-2-ethylthiolane 1,1-dioxide?
The canonical SMILES for 2-[3-(cyclohexylidenemethoxy)propyl]-2-ethylthiolane 1,1-dioxide is CCC1(CCCOC=C2CCCCC2)CCCS1(=O)=O.
What is the InChIKey of 2-[3-(cyclohexylidenemethoxy)propyl]-2-ethylthiolane 1,1-dioxide?
The InChIKey is YFPPCTDIYSIZBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O3S/c1-2-16(11-7-13-20(16,17)18)10-6-12-19-14-15-8-4-3-5-9-15/h14H,2-13H2,1H3.
What are the key properties of 2-[3-(cyclohexylidenemethoxy)propyl]-2-ethylthiolane 1,1-dioxide?
2-[3-(cyclohexylidenemethoxy)propyl]-2-ethylthiolane 1,1-dioxide has a molecular weight of 300.46 g/mol, XLogP of 3.99, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(cyclohexylidenemethoxy)propyl]-2-ethylthiolane 1,1-dioxide is sourced from PubChem (CID 176604653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).