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

C16H26OS — CID 176603133

IUPAC2-[2-(cyclohexylidenemethoxy)ethyl]-2-methyl-7-thiabicyclo[2.2.1]heptane
SMILESCC1(CCOC=C2CCCCC2)CC2CCC1S2
InChIInChI=1S/C16H26OS/c1-16(11-14-7-8-15(16)18-14)9-10-17-12-13-5-3-2-4-6-13/h12,14-15H,2-11H2,1H3
InChIKeyZPLYVHVRFZETJH-UHFFFAOYSA-N
MW266.45 g/mol
LogP4.92
Rot. Bonds4

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

2-[2-(cyclohexylidenemethoxy)ethyl]-2-methyl-7-thiabicyclo[2.2.1]heptane (PubChem CID 176603133) has the molecular formula C16H26OS and a molecular weight of 266.45 g/mol. Its IUPAC name is 2-[2-(cyclohexylidenemethoxy)ethyl]-2-methyl-7-thiabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2-[2-(cyclohexylidenemethoxy)ethyl]-2-methyl-7-thiabicyclo[2.2.1]heptane
PubChem CID176603133
Molecular FormulaC16H26OS
Molecular Weight266.45 g/mol
Exact Mass266.17
IUPAC Name2-[2-(cyclohexylidenemethoxy)ethyl]-2-methyl-7-thiabicyclo[2.2.1]heptane
SMILESCC1(CCOC=C2CCCCC2)CC2CCC1S2
InChIInChI=1S/C16H26OS/c1-16(11-14-7-8-15(16)18-14)9-10-17-12-13-5-3-2-4-6-13/h12,14-15H,2-11H2,1H3
InChIKeyZPLYVHVRFZETJH-UHFFFAOYSA-N
XLogP4.92
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.45
LogP ≤ 54.92
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-(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-[3-(Cyclohexylidenemethoxy)propyl]-2-ethyl-7-thiabicyclo[2.2.1]heptane
CID 176603945
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-[2-(cyclohexylidenemethoxy)ethyl]-2-methyl-7-thiabicyclo[2.2.1]heptane?
The IUPAC name of 2-[2-(cyclohexylidenemethoxy)ethyl]-2-methyl-7-thiabicyclo[2.2.1]heptane (CID 176603133) is 2-[2-(cyclohexylidenemethoxy)ethyl]-2-methyl-7-thiabicyclo[2.2.1]heptane.
What is the SMILES notation for 2-[2-(cyclohexylidenemethoxy)ethyl]-2-methyl-7-thiabicyclo[2.2.1]heptane?
The canonical SMILES for 2-[2-(cyclohexylidenemethoxy)ethyl]-2-methyl-7-thiabicyclo[2.2.1]heptane is CC1(CCOC=C2CCCCC2)CC2CCC1S2.
What is the InChIKey of 2-[2-(cyclohexylidenemethoxy)ethyl]-2-methyl-7-thiabicyclo[2.2.1]heptane?
The InChIKey is ZPLYVHVRFZETJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26OS/c1-16(11-14-7-8-15(16)18-14)9-10-17-12-13-5-3-2-4-6-13/h12,14-15H,2-11H2,1H3.
What are the key properties of 2-[2-(cyclohexylidenemethoxy)ethyl]-2-methyl-7-thiabicyclo[2.2.1]heptane?
2-[2-(cyclohexylidenemethoxy)ethyl]-2-methyl-7-thiabicyclo[2.2.1]heptane has a molecular weight of 266.45 g/mol, XLogP of 4.92, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(cyclohexylidenemethoxy)ethyl]-2-methyl-7-thiabicyclo[2.2.1]heptane is sourced from PubChem (CID 176603133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).