2-[3-(cyclopentylidenemethoxy)propyl]-2-ethylthiocane

C18H32OS — CID 176603716

IUPAC2-[3-(cyclopentylidenemethoxy)propyl]-2-ethylthiocane
SMILESCCC1(CCCOC=C2CCCC2)CCCCCCS1
InChIInChI=1S/C18H32OS/c1-2-18(12-7-3-4-8-15-20-18)13-9-14-19-16-17-10-5-6-11-17/h16H,2-15H2,1H3
InChIKeySXXNRSBVTKVUBY-UHFFFAOYSA-N
MW296.52 g/mol
LogP6.09
Rot. Bonds6

About 2-[3-(cyclopentylidenemethoxy)propyl]-2-ethylthiocane

2-[3-(cyclopentylidenemethoxy)propyl]-2-ethylthiocane (PubChem CID 176603716) has the molecular formula C18H32OS and a molecular weight of 296.52 g/mol. Its IUPAC name is 2-[3-(cyclopentylidenemethoxy)propyl]-2-ethylthiocane.

Molecular Properties

Compound Name2-[3-(cyclopentylidenemethoxy)propyl]-2-ethylthiocane
PubChem CID176603716
Molecular FormulaC18H32OS
Molecular Weight296.52 g/mol
Exact Mass296.22
IUPAC Name2-[3-(cyclopentylidenemethoxy)propyl]-2-ethylthiocane
SMILESCCC1(CCCOC=C2CCCC2)CCCCCCS1
InChIInChI=1S/C18H32OS/c1-2-18(12-7-3-4-8-15-20-18)13-9-14-19-16-17-10-5-6-11-17/h16H,2-15H2,1H3
InChIKeySXXNRSBVTKVUBY-UHFFFAOYSA-N
XLogP6.09
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.52
LogP ≤ 56.09
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

12-Methoxy-2-methyl-1-(5-methyl-4-methylidenehexyl)sulfanyldodecane
CID 170226930
3-[2-(Cyclopentylidenemethoxy)ethyl]-3-methylthiocane
CID 176602953
3-[2-(Cyclohexylidenemethoxy)ethyl]thiocane
CID 176603152
2-[3-(Cyclohexylidenemethoxy)propyl]-2-ethylthiocane
CID 176603164
2-(Cyclohexylidenemethoxymethyl)-2-ethylthiocane
CID 176603205
3-[2-(Cyclohexylidenemethoxy)ethyl]-3-methylthiocane
CID 176603251
2-Ethyl-2-(2-methylprop-1-enoxymethyl)thiocane
CID 176603412
2-(Cyclohexylidenemethoxymethyl)-2-methylthiocane
CID 176603540
2-(Cyclohexylidenemethoxymethyl)-2-ethylthiocane 1-oxide
CID 176603833
3-[2-(2-Methylprop-1-enoxy)ethyl]thiocane
CID 176604093
3-[2-(Cyclopentylidenemethoxy)ethyl]-3-methylthiocane 1,1-dioxide
CID 176604106
2-(Cyclopentylidenemethoxymethyl)thiocane
CID 176604145

Frequently Asked Questions

What is the IUPAC name of 2-[3-(cyclopentylidenemethoxy)propyl]-2-ethylthiocane?
The IUPAC name of 2-[3-(cyclopentylidenemethoxy)propyl]-2-ethylthiocane (CID 176603716) is 2-[3-(cyclopentylidenemethoxy)propyl]-2-ethylthiocane.
What is the SMILES notation for 2-[3-(cyclopentylidenemethoxy)propyl]-2-ethylthiocane?
The canonical SMILES for 2-[3-(cyclopentylidenemethoxy)propyl]-2-ethylthiocane is CCC1(CCCOC=C2CCCC2)CCCCCCS1.
What is the InChIKey of 2-[3-(cyclopentylidenemethoxy)propyl]-2-ethylthiocane?
The InChIKey is SXXNRSBVTKVUBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32OS/c1-2-18(12-7-3-4-8-15-20-18)13-9-14-19-16-17-10-5-6-11-17/h16H,2-15H2,1H3.
What are the key properties of 2-[3-(cyclopentylidenemethoxy)propyl]-2-ethylthiocane?
2-[3-(cyclopentylidenemethoxy)propyl]-2-ethylthiocane has a molecular weight of 296.52 g/mol, XLogP of 6.09, 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-ethylthiocane is sourced from PubChem (CID 176603716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).