2-[3-(cyclohexylidenemethoxy)propyl]thiocane

C17H30OS — CID 176603242

IUPAC2-[3-(cyclohexylidenemethoxy)propyl]thiocane
SMILESC(OCCCC1CCCCCCS1)=C1CCCCC1
InChIInChI=1S/C17H30OS/c1-2-7-14-19-17(11-6-1)12-8-13-18-15-16-9-4-3-5-10-16/h15,17H,1-14H2
InChIKeyMDYBXDGXTGLGED-UHFFFAOYSA-N
MW282.49 g/mol
LogP5.70
Rot. Bonds5

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

2-[3-(cyclohexylidenemethoxy)propyl]thiocane (PubChem CID 176603242) has the molecular formula C17H30OS and a molecular weight of 282.49 g/mol. Its IUPAC name is 2-[3-(cyclohexylidenemethoxy)propyl]thiocane.

Molecular Properties

Compound Name2-[3-(cyclohexylidenemethoxy)propyl]thiocane
PubChem CID176603242
Molecular FormulaC17H30OS
Molecular Weight282.49 g/mol
Exact Mass282.20
IUPAC Name2-[3-(cyclohexylidenemethoxy)propyl]thiocane
SMILESC(OCCCC1CCCCCCS1)=C1CCCCC1
InChIInChI=1S/C17H30OS/c1-2-7-14-19-17(11-6-1)12-8-13-18-15-16-9-4-3-5-10-16/h15,17H,1-14H2
InChIKeyMDYBXDGXTGLGED-UHFFFAOYSA-N
XLogP5.70
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.49
LogP ≤ 55.70
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'}

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Related Compounds

3-[2-(Cyclohexylidenemethoxy)ethyl]thiocane
CID 176603152
2-[3-(Cyclohexylidenemethoxy)propyl]-2-ethylthiocane
CID 176603164
2-(Cyclohexylidenemethoxymethyl)-2-ethylthiocane
CID 176603205
3-[2-(Cyclohexylidenemethoxy)ethyl]-3-methylthiocane
CID 176603251
2-(Cyclohexylidenemethoxymethyl)thiocane 1-oxide
CID 176603347
2-[3-(Cyclopentylidenemethoxy)propyl]thiocane 1-oxide
CID 176603359
2-(Cyclohexylidenemethoxymethyl)-2-methylthiocane 1-oxide
CID 176603360
2-[3-(2-Methylprop-1-enoxy)propyl]thiocane
CID 176603409
2-[3-(Cyclohexylidenemethoxy)propyl]thiocane 1-oxide
CID 176603478
2-(Cyclohexylidenemethoxymethyl)-2-methylthiocane
CID 176603540
2-[3-(Cyclohexylidenemethoxy)propyl]-2-ethylthiane
CID 176603603
2-(2-Methylprop-1-enoxymethyl)thiocane
CID 176603966

Frequently Asked Questions

What is the IUPAC name of 2-[3-(cyclohexylidenemethoxy)propyl]thiocane?
The IUPAC name of 2-[3-(cyclohexylidenemethoxy)propyl]thiocane (CID 176603242) is 2-[3-(cyclohexylidenemethoxy)propyl]thiocane.
What is the SMILES notation for 2-[3-(cyclohexylidenemethoxy)propyl]thiocane?
The canonical SMILES for 2-[3-(cyclohexylidenemethoxy)propyl]thiocane is C(OCCCC1CCCCCCS1)=C1CCCCC1.
What is the InChIKey of 2-[3-(cyclohexylidenemethoxy)propyl]thiocane?
The InChIKey is MDYBXDGXTGLGED-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30OS/c1-2-7-14-19-17(11-6-1)12-8-13-18-15-16-9-4-3-5-10-16/h15,17H,1-14H2.
What are the key properties of 2-[3-(cyclohexylidenemethoxy)propyl]thiocane?
2-[3-(cyclohexylidenemethoxy)propyl]thiocane has a molecular weight of 282.49 g/mol, XLogP of 5.70, 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]thiocane is sourced from PubChem (CID 176603242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).