2-[3-(cyclohexylidenemethoxy)propyl]-2-ethyl-7-thiabicyclo[2.2.1]heptane

C18H30OS — CID 176603945

IUPAC2-[3-(cyclohexylidenemethoxy)propyl]-2-ethyl-7-thiabicyclo[2.2.1]heptane
SMILESCCC1(CCCOC=C2CCCCC2)CC2CCC1S2
InChIInChI=1S/C18H30OS/c1-2-18(13-16-9-10-17(18)20-16)11-6-12-19-14-15-7-4-3-5-8-15/h14,16-17H,2-13H2,1H3
InChIKeyWCDXWOAVTFSYNL-UHFFFAOYSA-N
MW294.50 g/mol
LogP5.70
Rot. Bonds6

About 2-[3-(cyclohexylidenemethoxy)propyl]-2-ethyl-7-thiabicyclo[2.2.1]heptane

2-[3-(cyclohexylidenemethoxy)propyl]-2-ethyl-7-thiabicyclo[2.2.1]heptane (PubChem CID 176603945) has the molecular formula C18H30OS and a molecular weight of 294.50 g/mol. Its IUPAC name is 2-[3-(cyclohexylidenemethoxy)propyl]-2-ethyl-7-thiabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2-[3-(cyclohexylidenemethoxy)propyl]-2-ethyl-7-thiabicyclo[2.2.1]heptane
PubChem CID176603945
Molecular FormulaC18H30OS
Molecular Weight294.50 g/mol
Exact Mass294.20
IUPAC Name2-[3-(cyclohexylidenemethoxy)propyl]-2-ethyl-7-thiabicyclo[2.2.1]heptane
SMILESCCC1(CCCOC=C2CCCCC2)CC2CCC1S2
InChIInChI=1S/C18H30OS/c1-2-18(13-16-9-10-17(18)20-16)11-6-12-19-14-15-7-4-3-5-8-15/h14,16-17H,2-13H2,1H3
InChIKeyWCDXWOAVTFSYNL-UHFFFAOYSA-N
XLogP5.70
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.50
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

2-(Cyclohexylidenemethoxymethyl)-2-ethyl-7-thiabicyclo[2.2.1]heptane
CID 176603006
2-[3-(Cyclopentylidenemethoxy)propyl]-2-ethyl-7-thiabicyclo[2.2.1]heptane
CID 176603089
2-[2-(Cyclohexylidenemethoxy)ethyl]-2-methyl-7-thiabicyclo[2.2.1]heptane
CID 176603133
2-(Cyclohexylidenemethoxymethyl)-2-methyl-7-thiabicyclo[2.2.1]heptane
CID 176603367
2-[1-(Cyclohexylidenemethoxy)ethyl]-7-thiabicyclo[2.2.1]heptane
CID 176603371
2-[2-(Cyclohexylidenemethoxy)ethyl]-7-thiabicyclo[2.2.1]heptane
CID 176603458
2-Methyl-2-[2-(2-methylprop-1-enoxy)ethyl]-7-thiabicyclo[2.2.1]heptane
CID 176603460
2-(Cyclopentylidenemethoxymethyl)-2-methyl-7-thiabicyclo[2.2.1]heptane
CID 176603511
2-Methyl-2-(2-methylprop-1-enoxymethyl)-7-thiabicyclo[2.2.1]heptane
CID 176603640
2-[2-(Cyclopentylidenemethoxy)ethyl]-2-methyl-7-thiabicyclo[2.2.1]heptane
CID 176603906
2-(Cyclopentylidenemethoxymethyl)-2-ethyl-7-thiabicyclo[2.2.1]heptane
CID 176604019
2-Ethyl-2-(2-methylprop-1-enoxymethyl)-7-thiabicyclo[2.2.1]heptane
CID 176604069

Frequently Asked Questions

What is the IUPAC name of 2-[3-(cyclohexylidenemethoxy)propyl]-2-ethyl-7-thiabicyclo[2.2.1]heptane?
The IUPAC name of 2-[3-(cyclohexylidenemethoxy)propyl]-2-ethyl-7-thiabicyclo[2.2.1]heptane (CID 176603945) is 2-[3-(cyclohexylidenemethoxy)propyl]-2-ethyl-7-thiabicyclo[2.2.1]heptane.
What is the SMILES notation for 2-[3-(cyclohexylidenemethoxy)propyl]-2-ethyl-7-thiabicyclo[2.2.1]heptane?
The canonical SMILES for 2-[3-(cyclohexylidenemethoxy)propyl]-2-ethyl-7-thiabicyclo[2.2.1]heptane is CCC1(CCCOC=C2CCCCC2)CC2CCC1S2.
What is the InChIKey of 2-[3-(cyclohexylidenemethoxy)propyl]-2-ethyl-7-thiabicyclo[2.2.1]heptane?
The InChIKey is WCDXWOAVTFSYNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30OS/c1-2-18(13-16-9-10-17(18)20-16)11-6-12-19-14-15-7-4-3-5-8-15/h14,16-17H,2-13H2,1H3.
What are the key properties of 2-[3-(cyclohexylidenemethoxy)propyl]-2-ethyl-7-thiabicyclo[2.2.1]heptane?
2-[3-(cyclohexylidenemethoxy)propyl]-2-ethyl-7-thiabicyclo[2.2.1]heptane has a molecular weight of 294.50 g/mol, XLogP of 5.70, 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-ethyl-7-thiabicyclo[2.2.1]heptane is sourced from PubChem (CID 176603945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).