2-[2-(cyclopentylidenemethoxy)ethyl]-7-thiabicyclo[2.2.1]heptane

C14H22OS — CID 176603909

IUPAC2-[2-(cyclopentylidenemethoxy)ethyl]-7-thiabicyclo[2.2.1]heptane
SMILESC(OCCC1CC2CCC1S2)=C1CCCC1
InChIInChI=1S/C14H22OS/c1-2-4-11(3-1)10-15-8-7-12-9-13-5-6-14(12)16-13/h10,12-14H,1-9H2
InChIKeyCCXQIKKQMKUJQJ-UHFFFAOYSA-N
MW238.40 g/mol
LogP4.14
Rot. Bonds4

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

2-[2-(cyclopentylidenemethoxy)ethyl]-7-thiabicyclo[2.2.1]heptane (PubChem CID 176603909) has the molecular formula C14H22OS and a molecular weight of 238.40 g/mol. Its IUPAC name is 2-[2-(cyclopentylidenemethoxy)ethyl]-7-thiabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2-[2-(cyclopentylidenemethoxy)ethyl]-7-thiabicyclo[2.2.1]heptane
PubChem CID176603909
Molecular FormulaC14H22OS
Molecular Weight238.40 g/mol
Exact Mass238.14
IUPAC Name2-[2-(cyclopentylidenemethoxy)ethyl]-7-thiabicyclo[2.2.1]heptane
SMILESC(OCCC1CC2CCC1S2)=C1CCCC1
InChIInChI=1S/C14H22OS/c1-2-4-11(3-1)10-15-8-7-12-9-13-5-6-14(12)16-13/h10,12-14H,1-9H2
InChIKeyCCXQIKKQMKUJQJ-UHFFFAOYSA-N
XLogP4.14
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.40
LogP ≤ 54.14
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-[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-[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-[3-[(E)-prop-1-enoxy]propyl]-7-thiabicyclo[2.2.1]heptane
CID 176603701
2-[2-(Cyclopentylidenemethoxy)ethyl]-2-methyl-7-thiabicyclo[2.2.1]heptane
CID 176603906
2-(Cyclopentylidenemethoxymethyl)-7-thiabicyclo[2.2.1]heptane
CID 176604002
2-(Cyclopentylidenemethoxymethyl)-2-ethyl-7-thiabicyclo[2.2.1]heptane
CID 176604019

Frequently Asked Questions

What is the IUPAC name of 2-[2-(cyclopentylidenemethoxy)ethyl]-7-thiabicyclo[2.2.1]heptane?
The IUPAC name of 2-[2-(cyclopentylidenemethoxy)ethyl]-7-thiabicyclo[2.2.1]heptane (CID 176603909) is 2-[2-(cyclopentylidenemethoxy)ethyl]-7-thiabicyclo[2.2.1]heptane.
What is the SMILES notation for 2-[2-(cyclopentylidenemethoxy)ethyl]-7-thiabicyclo[2.2.1]heptane?
The canonical SMILES for 2-[2-(cyclopentylidenemethoxy)ethyl]-7-thiabicyclo[2.2.1]heptane is C(OCCC1CC2CCC1S2)=C1CCCC1.
What is the InChIKey of 2-[2-(cyclopentylidenemethoxy)ethyl]-7-thiabicyclo[2.2.1]heptane?
The InChIKey is CCXQIKKQMKUJQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22OS/c1-2-4-11(3-1)10-15-8-7-12-9-13-5-6-14(12)16-13/h10,12-14H,1-9H2.
What are the key properties of 2-[2-(cyclopentylidenemethoxy)ethyl]-7-thiabicyclo[2.2.1]heptane?
2-[2-(cyclopentylidenemethoxy)ethyl]-7-thiabicyclo[2.2.1]heptane has a molecular weight of 238.40 g/mol, XLogP of 4.14, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(cyclopentylidenemethoxy)ethyl]-7-thiabicyclo[2.2.1]heptane is sourced from PubChem (CID 176603909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).