2-[3-(cyclohexylidenemethoxy)propyl]-2-ethylthiocane

C19H34OS — CID 176603164

IUPAC2-[3-(cyclohexylidenemethoxy)propyl]-2-ethylthiocane
SMILESCCC1(CCCOC=C2CCCCC2)CCCCCCS1
InChIInChI=1S/C19H34OS/c1-2-19(13-8-3-4-9-16-21-19)14-10-15-20-17-18-11-6-5-7-12-18/h17H,2-16H2,1H3
InChIKeyRUUHQWBYZNVVCZ-UHFFFAOYSA-N
MW310.55 g/mol
LogP6.48
Rot. Bonds6

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

2-[3-(cyclohexylidenemethoxy)propyl]-2-ethylthiocane (PubChem CID 176603164) has the molecular formula C19H34OS and a molecular weight of 310.55 g/mol. Its IUPAC name is 2-[3-(cyclohexylidenemethoxy)propyl]-2-ethylthiocane.

Molecular Properties

Compound Name2-[3-(cyclohexylidenemethoxy)propyl]-2-ethylthiocane
PubChem CID176603164
Molecular FormulaC19H34OS
Molecular Weight310.55 g/mol
Exact Mass310.23
IUPAC Name2-[3-(cyclohexylidenemethoxy)propyl]-2-ethylthiocane
SMILESCCC1(CCCOC=C2CCCCC2)CCCCCCS1
InChIInChI=1S/C19H34OS/c1-2-19(13-8-3-4-9-16-21-19)14-10-15-20-17-18-11-6-5-7-12-18/h17H,2-16H2,1H3
InChIKeyRUUHQWBYZNVVCZ-UHFFFAOYSA-N
XLogP6.48
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.55
LogP ≤ 56.48
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'}

Analyze 2-[3-(cyclohexylidenemethoxy)propyl]-2-ethylthiocane 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

12-Methoxy-2-methyl-1-(5-methyl-4-methylidenehexyl)sulfanyldodecane
CID 170226930
3-[2-(Cyclopentylidenemethoxy)ethyl]-3-methylthiocane
CID 176602953
3-[2-(Cyclohexylidenemethoxy)ethyl]thiocane 1,1-dioxide
CID 176603094
2-(Cyclohexylidenemethoxymethyl)-2-ethylthiepane 1-oxide
CID 176603140
3-[2-(Cyclohexylidenemethoxy)ethyl]thiocane
CID 176603152
3-[2-(Cyclohexylidenemethoxy)ethyl]thiocane 1-oxide
CID 176603176
2-(Cyclohexylidenemethoxymethyl)-2-methylthiocane 1,1-dioxide
CID 176603181
2-(Cyclohexylidenemethoxymethyl)-2-ethylthiocane
CID 176603205
2-[3-(Cyclohexylidenemethoxy)propyl]thiocane
CID 176603242
3-[2-(Cyclohexylidenemethoxy)ethyl]-3-methylthiocane
CID 176603251
2-(Cyclohexylidenemethoxymethyl)-2-methylthiocane 1-oxide
CID 176603360
2-[2-(Cyclohexylidenemethoxy)ethyl]-2-methylthiepane 1-oxide
CID 176603385

Frequently Asked Questions

What is the IUPAC name of 2-[3-(cyclohexylidenemethoxy)propyl]-2-ethylthiocane?
The IUPAC name of 2-[3-(cyclohexylidenemethoxy)propyl]-2-ethylthiocane (CID 176603164) is 2-[3-(cyclohexylidenemethoxy)propyl]-2-ethylthiocane.
What is the SMILES notation for 2-[3-(cyclohexylidenemethoxy)propyl]-2-ethylthiocane?
The canonical SMILES for 2-[3-(cyclohexylidenemethoxy)propyl]-2-ethylthiocane is CCC1(CCCOC=C2CCCCC2)CCCCCCS1.
What is the InChIKey of 2-[3-(cyclohexylidenemethoxy)propyl]-2-ethylthiocane?
The InChIKey is RUUHQWBYZNVVCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34OS/c1-2-19(13-8-3-4-9-16-21-19)14-10-15-20-17-18-11-6-5-7-12-18/h17H,2-16H2,1H3.
What are the key properties of 2-[3-(cyclohexylidenemethoxy)propyl]-2-ethylthiocane?
2-[3-(cyclohexylidenemethoxy)propyl]-2-ethylthiocane has a molecular weight of 310.55 g/mol, XLogP of 6.48, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(cyclohexylidenemethoxy)propyl]-2-ethylthiocane is sourced from PubChem (CID 176603164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).