3-[2-(cyclohexylidenemethoxy)ethyl]-3-methylthiocane

C17H30OS — CID 176603251

IUPAC3-[2-(cyclohexylidenemethoxy)ethyl]-3-methylthiocane
SMILESCC1(CCOC=C2CCCCC2)CCCCCSC1
InChIInChI=1S/C17H30OS/c1-17(10-6-3-7-13-19-15-17)11-12-18-14-16-8-4-2-5-9-16/h14H,2-13,15H2,1H3
InChIKeyFJZQJJPQVPRUMC-UHFFFAOYSA-N
MW282.49 g/mol
LogP5.55
Rot. Bonds4

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

3-[2-(cyclohexylidenemethoxy)ethyl]-3-methylthiocane (PubChem CID 176603251) has the molecular formula C17H30OS and a molecular weight of 282.49 g/mol. Its IUPAC name is 3-[2-(cyclohexylidenemethoxy)ethyl]-3-methylthiocane.

Molecular Properties

Compound Name3-[2-(cyclohexylidenemethoxy)ethyl]-3-methylthiocane
PubChem CID176603251
Molecular FormulaC17H30OS
Molecular Weight282.49 g/mol
Exact Mass282.20
IUPAC Name3-[2-(cyclohexylidenemethoxy)ethyl]-3-methylthiocane
SMILESCC1(CCOC=C2CCCCC2)CCCCCSC1
InChIInChI=1S/C17H30OS/c1-17(10-6-3-7-13-19-15-17)11-12-18-14-16-8-4-2-5-9-16/h14H,2-13,15H2,1H3
InChIKeyFJZQJJPQVPRUMC-UHFFFAOYSA-N
XLogP5.55
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.49
LogP ≤ 55.55
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-(Cyclopentylidenemethoxy)ethyl]-3-methylthiocane
CID 176602953
3-[2-(Cyclohexylidenemethoxy)ethyl]thiocane
CID 176603152
2-[3-(Cyclohexylidenemethoxy)propyl]-2-ethylthiocane
CID 176603164
3-[2-(Cyclohexylidenemethoxy)ethyl]thiocane 1-oxide
CID 176603176
3-[3-(Cyclohexylidenemethoxy)propyl]-3-ethylthiolane
CID 176603177
2-(Cyclohexylidenemethoxymethyl)-2-methylthiocane 1,1-dioxide
CID 176603181
2-(Cyclohexylidenemethoxymethyl)-2-ethylthiocane
CID 176603205
2-[3-(Cyclohexylidenemethoxy)propyl]thiocane
CID 176603242
3-[3-(Cyclopentylidenemethoxy)propyl]-3-ethylthiane
CID 176603254
2-(Cyclohexylidenemethoxymethyl)-2-methylthiocane 1-oxide
CID 176603360
2-Ethyl-2-(2-methylprop-1-enoxymethyl)thiocane
CID 176603412
2-[2-(Cyclohexylidenemethoxy)ethyl]-2-methylthiepane
CID 176603428

Frequently Asked Questions

What is the IUPAC name of 3-[2-(cyclohexylidenemethoxy)ethyl]-3-methylthiocane?
The IUPAC name of 3-[2-(cyclohexylidenemethoxy)ethyl]-3-methylthiocane (CID 176603251) is 3-[2-(cyclohexylidenemethoxy)ethyl]-3-methylthiocane.
What is the SMILES notation for 3-[2-(cyclohexylidenemethoxy)ethyl]-3-methylthiocane?
The canonical SMILES for 3-[2-(cyclohexylidenemethoxy)ethyl]-3-methylthiocane is CC1(CCOC=C2CCCCC2)CCCCCSC1.
What is the InChIKey of 3-[2-(cyclohexylidenemethoxy)ethyl]-3-methylthiocane?
The InChIKey is FJZQJJPQVPRUMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30OS/c1-17(10-6-3-7-13-19-15-17)11-12-18-14-16-8-4-2-5-9-16/h14H,2-13,15H2,1H3.
What are the key properties of 3-[2-(cyclohexylidenemethoxy)ethyl]-3-methylthiocane?
3-[2-(cyclohexylidenemethoxy)ethyl]-3-methylthiocane has a molecular weight of 282.49 g/mol, XLogP of 5.55, 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]-3-methylthiocane is sourced from PubChem (CID 176603251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).