4-[3-(cyclohexylidenemethoxy)propyl]-4-ethylthiane 1,1-dioxide

C17H30O3S — CID 176602974

IUPAC4-[3-(cyclohexylidenemethoxy)propyl]-4-ethylthiane 1,1-dioxide
SMILESCCC1(CCCOC=C2CCCCC2)CCS(=O)(=O)CC1
InChIInChI=1S/C17H30O3S/c1-2-17(10-13-21(18,19)14-11-17)9-6-12-20-15-16-7-4-3-5-8-16/h15H,2-14H2,1H3
InChIKeyCEMQXJSVXQXSRL-UHFFFAOYSA-N
MW314.49 g/mol
LogP4.24
Rot. Bonds6

About 4-[3-(cyclohexylidenemethoxy)propyl]-4-ethylthiane 1,1-dioxide

4-[3-(cyclohexylidenemethoxy)propyl]-4-ethylthiane 1,1-dioxide (PubChem CID 176602974) has the molecular formula C17H30O3S and a molecular weight of 314.49 g/mol. Its IUPAC name is 4-[3-(cyclohexylidenemethoxy)propyl]-4-ethylthiane 1,1-dioxide.

Molecular Properties

Compound Name4-[3-(cyclohexylidenemethoxy)propyl]-4-ethylthiane 1,1-dioxide
PubChem CID176602974
Molecular FormulaC17H30O3S
Molecular Weight314.49 g/mol
Exact Mass314.19
IUPAC Name4-[3-(cyclohexylidenemethoxy)propyl]-4-ethylthiane 1,1-dioxide
SMILESCCC1(CCCOC=C2CCCCC2)CCS(=O)(=O)CC1
InChIInChI=1S/C17H30O3S/c1-2-17(10-13-21(18,19)14-11-17)9-6-12-20-15-16-7-4-3-5-8-16/h15H,2-14H2,1H3
InChIKeyCEMQXJSVXQXSRL-UHFFFAOYSA-N
XLogP4.24
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.49
LogP ≤ 54.24
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'}

Analyze 4-[3-(cyclohexylidenemethoxy)propyl]-4-ethylthiane 1,1-dioxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(2-Methylbuta-2,3-dienyl)-4-(methylsulfonylmethyl)oxane
CID 163925616
3-[3-(Cyclohexylidenemethoxy)propyl]-3-ethylthiane 1-oxide
CID 176602905
2-[3-(Cyclohexylidenemethoxy)propyl]-2-ethylthiane 1-oxide
CID 176602911
3-(Cyclohexylidenemethoxymethyl)-3-ethylthiolane 1,1-dioxide
CID 176602925
3-[2-(Cyclohexylidenemethoxy)ethyl]-3-methylthiolane 1,1-dioxide
CID 176602963
4-(Cyclohexylidenemethoxymethyl)-4-methylthiane 1,1-dioxide
CID 176602986
3-(Cyclohexylidenemethoxymethyl)-3-methylthiepane 1-oxide
CID 176602990
4-Ethyl-4-[3-(2-methylprop-1-enoxy)propyl]thiane 1-oxide
CID 176603005
4-[3-(Cyclohexylidenemethoxy)propyl]-4-ethylthiepane 1,1-dioxide
CID 176603007
2-[1-(Cyclohexylidenemethoxy)ethyl]thiane 1,1-dioxide
CID 176603009
2-(Cyclohexylidenemethoxymethyl)-2-ethylthiane 1,1-dioxide
CID 176603023
4-[3-(Cyclohexylidenemethoxy)propyl]-4-ethylthiane 1-oxide
CID 176603053

Frequently Asked Questions

What is the IUPAC name of 4-[3-(cyclohexylidenemethoxy)propyl]-4-ethylthiane 1,1-dioxide?
The IUPAC name of 4-[3-(cyclohexylidenemethoxy)propyl]-4-ethylthiane 1,1-dioxide (CID 176602974) is 4-[3-(cyclohexylidenemethoxy)propyl]-4-ethylthiane 1,1-dioxide.
What is the SMILES notation for 4-[3-(cyclohexylidenemethoxy)propyl]-4-ethylthiane 1,1-dioxide?
The canonical SMILES for 4-[3-(cyclohexylidenemethoxy)propyl]-4-ethylthiane 1,1-dioxide is CCC1(CCCOC=C2CCCCC2)CCS(=O)(=O)CC1.
What is the InChIKey of 4-[3-(cyclohexylidenemethoxy)propyl]-4-ethylthiane 1,1-dioxide?
The InChIKey is CEMQXJSVXQXSRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O3S/c1-2-17(10-13-21(18,19)14-11-17)9-6-12-20-15-16-7-4-3-5-8-16/h15H,2-14H2,1H3.
What are the key properties of 4-[3-(cyclohexylidenemethoxy)propyl]-4-ethylthiane 1,1-dioxide?
4-[3-(cyclohexylidenemethoxy)propyl]-4-ethylthiane 1,1-dioxide has a molecular weight of 314.49 g/mol, XLogP of 4.24, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(cyclohexylidenemethoxy)propyl]-4-ethylthiane 1,1-dioxide is sourced from PubChem (CID 176602974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).