2-[1-(cyclohexylidenemethoxy)ethyl]-7-thiabicyclo[2.2.1]heptane

C15H24OS — CID 176603371

IUPAC2-[1-(cyclohexylidenemethoxy)ethyl]-7-thiabicyclo[2.2.1]heptane
SMILESCC(OC=C1CCCCC1)C1CC2CCC1S2
InChIInChI=1S/C15H24OS/c1-11(14-9-13-7-8-15(14)17-13)16-10-12-5-3-2-4-6-12/h10-11,13-15H,2-9H2,1H3
InChIKeyBTMIETJFKCWZPA-UHFFFAOYSA-N
MW252.42 g/mol
LogP4.52
Rot. Bonds3

About 2-[1-(cyclohexylidenemethoxy)ethyl]-7-thiabicyclo[2.2.1]heptane

2-[1-(cyclohexylidenemethoxy)ethyl]-7-thiabicyclo[2.2.1]heptane (PubChem CID 176603371) has the molecular formula C15H24OS and a molecular weight of 252.42 g/mol. Its IUPAC name is 2-[1-(cyclohexylidenemethoxy)ethyl]-7-thiabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2-[1-(cyclohexylidenemethoxy)ethyl]-7-thiabicyclo[2.2.1]heptane
PubChem CID176603371
Molecular FormulaC15H24OS
Molecular Weight252.42 g/mol
Exact Mass252.15
IUPAC Name2-[1-(cyclohexylidenemethoxy)ethyl]-7-thiabicyclo[2.2.1]heptane
SMILESCC(OC=C1CCCCC1)C1CC2CCC1S2
InChIInChI=1S/C15H24OS/c1-11(14-9-13-7-8-15(14)17-13)16-10-12-5-3-2-4-6-12/h10-11,13-15H,2-9H2,1H3
InChIKeyBTMIETJFKCWZPA-UHFFFAOYSA-N
XLogP4.52
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.42
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

2-[2-(2-Methylprop-1-enoxy)ethyl]-7-thiabicyclo[2.2.1]heptane
CID 176602922
2-(2-Methylprop-1-enoxymethyl)-7-thiabicyclo[2.2.1]heptane
CID 176602983
2-(Cyclohexylidenemethoxymethyl)-2-ethyl-7-thiabicyclo[2.2.1]heptane
CID 176603006
2-[1-[(E)-prop-1-enoxy]ethyl]-7-thiabicyclo[2.2.1]heptane
CID 176603021
2-[2-(Cyclohexylidenemethoxy)ethyl]-2-methyl-7-thiabicyclo[2.2.1]heptane
CID 176603133
2-[3-(2-Methylprop-1-enoxy)propyl]-7-thiabicyclo[2.2.1]heptane
CID 176603215
2-(Cyclohexylidenemethoxymethyl)-2-methyl-7-thiabicyclo[2.2.1]heptane
CID 176603367
2-[1-(2-Methylprop-1-enoxy)ethyl]-7-thiabicyclo[2.2.1]heptane
CID 176603450
2-[2-(Cyclohexylidenemethoxy)ethyl]-7-thiabicyclo[2.2.1]heptane
CID 176603458
2-[2-(Cyclopentylidenemethoxy)ethyl]-7-thiabicyclo[2.2.1]heptane
CID 176603909
2-[3-(Cyclohexylidenemethoxy)propyl]-2-ethyl-7-thiabicyclo[2.2.1]heptane
CID 176603945
2-(Cyclopentylidenemethoxymethyl)-7-thiabicyclo[2.2.1]heptane
CID 176604002

Frequently Asked Questions

What is the IUPAC name of 2-[1-(cyclohexylidenemethoxy)ethyl]-7-thiabicyclo[2.2.1]heptane?
The IUPAC name of 2-[1-(cyclohexylidenemethoxy)ethyl]-7-thiabicyclo[2.2.1]heptane (CID 176603371) is 2-[1-(cyclohexylidenemethoxy)ethyl]-7-thiabicyclo[2.2.1]heptane.
What is the SMILES notation for 2-[1-(cyclohexylidenemethoxy)ethyl]-7-thiabicyclo[2.2.1]heptane?
The canonical SMILES for 2-[1-(cyclohexylidenemethoxy)ethyl]-7-thiabicyclo[2.2.1]heptane is CC(OC=C1CCCCC1)C1CC2CCC1S2.
What is the InChIKey of 2-[1-(cyclohexylidenemethoxy)ethyl]-7-thiabicyclo[2.2.1]heptane?
The InChIKey is BTMIETJFKCWZPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24OS/c1-11(14-9-13-7-8-15(14)17-13)16-10-12-5-3-2-4-6-12/h10-11,13-15H,2-9H2,1H3.
What are the key properties of 2-[1-(cyclohexylidenemethoxy)ethyl]-7-thiabicyclo[2.2.1]heptane?
2-[1-(cyclohexylidenemethoxy)ethyl]-7-thiabicyclo[2.2.1]heptane has a molecular weight of 252.42 g/mol, XLogP of 4.52, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(cyclohexylidenemethoxy)ethyl]-7-thiabicyclo[2.2.1]heptane is sourced from PubChem (CID 176603371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).