2-(cyclopentylidenemethoxymethyl)-7-thiabicyclo[2.2.1]heptane

C13H20OS — CID 176604002

IUPAC2-(cyclopentylidenemethoxymethyl)-7-thiabicyclo[2.2.1]heptane
SMILESC(OCC1CC2CCC1S2)=C1CCCC1
InChIInChI=1S/C13H20OS/c1-2-4-10(3-1)8-14-9-11-7-12-5-6-13(11)15-12/h8,11-13H,1-7,9H2
InChIKeyDSYMBJHASXYNEH-UHFFFAOYSA-N
MW224.37 g/mol
LogP3.74
Rot. Bonds3

About 2-(cyclopentylidenemethoxymethyl)-7-thiabicyclo[2.2.1]heptane

2-(cyclopentylidenemethoxymethyl)-7-thiabicyclo[2.2.1]heptane (PubChem CID 176604002) has the molecular formula C13H20OS and a molecular weight of 224.37 g/mol. Its IUPAC name is 2-(cyclopentylidenemethoxymethyl)-7-thiabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2-(cyclopentylidenemethoxymethyl)-7-thiabicyclo[2.2.1]heptane
PubChem CID176604002
Molecular FormulaC13H20OS
Molecular Weight224.37 g/mol
Exact Mass224.12
IUPAC Name2-(cyclopentylidenemethoxymethyl)-7-thiabicyclo[2.2.1]heptane
SMILESC(OCC1CC2CCC1S2)=C1CCCC1
InChIInChI=1S/C13H20OS/c1-2-4-10(3-1)8-14-9-11-7-12-5-6-13(11)15-12/h8,11-13H,1-7,9H2
InChIKeyDSYMBJHASXYNEH-UHFFFAOYSA-N
XLogP3.74
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.37
LogP ≤ 53.74
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

3-[3-(Cyclohexylidenemethoxy)propyl]thiolane
CID 176602921
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-[3-(Cyclopentylidenemethoxy)propyl]-2-ethyl-7-thiabicyclo[2.2.1]heptane
CID 176603089
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-(Cyclohexylidenemethoxy)ethyl]-7-thiabicyclo[2.2.1]heptane
CID 176603371
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-(Cyclopentylidenemethoxymethyl)-2-methyl-7-thiabicyclo[2.2.1]heptane
CID 176603511
2-[2-(Cyclopentylidenemethoxy)ethyl]-2-methyl-7-thiabicyclo[2.2.1]heptane
CID 176603906
2-[2-(Cyclopentylidenemethoxy)ethyl]-7-thiabicyclo[2.2.1]heptane
CID 176603909

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopentylidenemethoxymethyl)-7-thiabicyclo[2.2.1]heptane?
The IUPAC name of 2-(cyclopentylidenemethoxymethyl)-7-thiabicyclo[2.2.1]heptane (CID 176604002) is 2-(cyclopentylidenemethoxymethyl)-7-thiabicyclo[2.2.1]heptane.
What is the SMILES notation for 2-(cyclopentylidenemethoxymethyl)-7-thiabicyclo[2.2.1]heptane?
The canonical SMILES for 2-(cyclopentylidenemethoxymethyl)-7-thiabicyclo[2.2.1]heptane is C(OCC1CC2CCC1S2)=C1CCCC1.
What is the InChIKey of 2-(cyclopentylidenemethoxymethyl)-7-thiabicyclo[2.2.1]heptane?
The InChIKey is DSYMBJHASXYNEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20OS/c1-2-4-10(3-1)8-14-9-11-7-12-5-6-13(11)15-12/h8,11-13H,1-7,9H2.
What are the key properties of 2-(cyclopentylidenemethoxymethyl)-7-thiabicyclo[2.2.1]heptane?
2-(cyclopentylidenemethoxymethyl)-7-thiabicyclo[2.2.1]heptane has a molecular weight of 224.37 g/mol, XLogP of 3.74, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopentylidenemethoxymethyl)-7-thiabicyclo[2.2.1]heptane is sourced from PubChem (CID 176604002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).