3-[2-(cyclohexylidenemethoxy)ethyl]thiocane

C16H28OS — CID 176603152

IUPAC3-[2-(cyclohexylidenemethoxy)ethyl]thiocane
SMILESC(OCCC1CCCCCSC1)=C1CCCCC1
InChIInChI=1S/C16H28OS/c1-3-7-15(8-4-1)13-17-11-10-16-9-5-2-6-12-18-14-16/h13,16H,1-12,14H2
InChIKeyOZVHRUJSGITTCT-UHFFFAOYSA-N
MW268.47 g/mol
LogP5.16
Rot. Bonds4

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

3-[2-(cyclohexylidenemethoxy)ethyl]thiocane (PubChem CID 176603152) has the molecular formula C16H28OS and a molecular weight of 268.47 g/mol. Its IUPAC name is 3-[2-(cyclohexylidenemethoxy)ethyl]thiocane.

Molecular Properties

Compound Name3-[2-(cyclohexylidenemethoxy)ethyl]thiocane
PubChem CID176603152
Molecular FormulaC16H28OS
Molecular Weight268.47 g/mol
Exact Mass268.19
IUPAC Name3-[2-(cyclohexylidenemethoxy)ethyl]thiocane
SMILESC(OCCC1CCCCCSC1)=C1CCCCC1
InChIInChI=1S/C16H28OS/c1-3-7-15(8-4-1)13-17-11-10-16-9-5-2-6-12-18-14-16/h13,16H,1-12,14H2
InChIKeyOZVHRUJSGITTCT-UHFFFAOYSA-N
XLogP5.16
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500268.47
LogP ≤ 55.16
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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Frequently Asked Questions

What is the IUPAC name of 3-[2-(cyclohexylidenemethoxy)ethyl]thiocane?
The IUPAC name of 3-[2-(cyclohexylidenemethoxy)ethyl]thiocane (CID 176603152) is 3-[2-(cyclohexylidenemethoxy)ethyl]thiocane.
What is the SMILES notation for 3-[2-(cyclohexylidenemethoxy)ethyl]thiocane?
The canonical SMILES for 3-[2-(cyclohexylidenemethoxy)ethyl]thiocane is C(OCCC1CCCCCSC1)=C1CCCCC1.
What is the InChIKey of 3-[2-(cyclohexylidenemethoxy)ethyl]thiocane?
The InChIKey is OZVHRUJSGITTCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28OS/c1-3-7-15(8-4-1)13-17-11-10-16-9-5-2-6-12-18-14-16/h13,16H,1-12,14H2.
What are the key properties of 3-[2-(cyclohexylidenemethoxy)ethyl]thiocane?
3-[2-(cyclohexylidenemethoxy)ethyl]thiocane has a molecular weight of 268.47 g/mol, XLogP of 5.16, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(cyclohexylidenemethoxy)ethyl]thiocane is sourced from PubChem (CID 176603152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).