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

C17H28OS — CID 176603089

IUPAC2-[3-(cyclopentylidenemethoxy)propyl]-2-ethyl-7-thiabicyclo[2.2.1]heptane
SMILESCCC1(CCCOC=C2CCCC2)CC2CCC1S2
InChIInChI=1S/C17H28OS/c1-2-17(12-15-8-9-16(17)19-15)10-5-11-18-13-14-6-3-4-7-14/h13,15-16H,2-12H2,1H3
InChIKeyPZMBRGDIZKRIQX-UHFFFAOYSA-N
MW280.48 g/mol
LogP5.31
Rot. Bonds6

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

2-[3-(cyclopentylidenemethoxy)propyl]-2-ethyl-7-thiabicyclo[2.2.1]heptane (PubChem CID 176603089) has the molecular formula C17H28OS and a molecular weight of 280.48 g/mol. Its IUPAC name is 2-[3-(cyclopentylidenemethoxy)propyl]-2-ethyl-7-thiabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2-[3-(cyclopentylidenemethoxy)propyl]-2-ethyl-7-thiabicyclo[2.2.1]heptane
PubChem CID176603089
Molecular FormulaC17H28OS
Molecular Weight280.48 g/mol
Exact Mass280.19
IUPAC Name2-[3-(cyclopentylidenemethoxy)propyl]-2-ethyl-7-thiabicyclo[2.2.1]heptane
SMILESCCC1(CCCOC=C2CCCC2)CC2CCC1S2
InChIInChI=1S/C17H28OS/c1-2-17(12-15-8-9-16(17)19-15)10-5-11-18-13-14-6-3-4-7-14/h13,15-16H,2-12H2,1H3
InChIKeyPZMBRGDIZKRIQX-UHFFFAOYSA-N
XLogP5.31
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.48
LogP ≤ 55.31
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-[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-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-[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
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-(cyclopentylidenemethoxy)propyl]-2-ethyl-7-thiabicyclo[2.2.1]heptane?
The IUPAC name of 2-[3-(cyclopentylidenemethoxy)propyl]-2-ethyl-7-thiabicyclo[2.2.1]heptane (CID 176603089) is 2-[3-(cyclopentylidenemethoxy)propyl]-2-ethyl-7-thiabicyclo[2.2.1]heptane.
What is the SMILES notation for 2-[3-(cyclopentylidenemethoxy)propyl]-2-ethyl-7-thiabicyclo[2.2.1]heptane?
The canonical SMILES for 2-[3-(cyclopentylidenemethoxy)propyl]-2-ethyl-7-thiabicyclo[2.2.1]heptane is CCC1(CCCOC=C2CCCC2)CC2CCC1S2.
What is the InChIKey of 2-[3-(cyclopentylidenemethoxy)propyl]-2-ethyl-7-thiabicyclo[2.2.1]heptane?
The InChIKey is PZMBRGDIZKRIQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28OS/c1-2-17(12-15-8-9-16(17)19-15)10-5-11-18-13-14-6-3-4-7-14/h13,15-16H,2-12H2,1H3.
What are the key properties of 2-[3-(cyclopentylidenemethoxy)propyl]-2-ethyl-7-thiabicyclo[2.2.1]heptane?
2-[3-(cyclopentylidenemethoxy)propyl]-2-ethyl-7-thiabicyclo[2.2.1]heptane has a molecular weight of 280.48 g/mol, XLogP of 5.31, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(cyclopentylidenemethoxy)propyl]-2-ethyl-7-thiabicyclo[2.2.1]heptane is sourced from PubChem (CID 176603089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).