3-[2-(cyclopentylidenemethoxy)ethyl]-3-methylthiocane

C16H28OS — CID 176602953

IUPAC3-[2-(cyclopentylidenemethoxy)ethyl]-3-methylthiocane
SMILESCC1(CCOC=C2CCCC2)CCCCCSC1
InChIInChI=1S/C16H28OS/c1-16(9-5-2-6-12-18-14-16)10-11-17-13-15-7-3-4-8-15/h13H,2-12,14H2,1H3
InChIKeyARPFHGFVQGOLPS-UHFFFAOYSA-N
MW268.47 g/mol
LogP5.16
Rot. Bonds4

About 3-[2-(cyclopentylidenemethoxy)ethyl]-3-methylthiocane

3-[2-(cyclopentylidenemethoxy)ethyl]-3-methylthiocane (PubChem CID 176602953) has the molecular formula C16H28OS and a molecular weight of 268.47 g/mol. Its IUPAC name is 3-[2-(cyclopentylidenemethoxy)ethyl]-3-methylthiocane.

Molecular Properties

Compound Name3-[2-(cyclopentylidenemethoxy)ethyl]-3-methylthiocane
PubChem CID176602953
Molecular FormulaC16H28OS
Molecular Weight268.47 g/mol
Exact Mass268.19
IUPAC Name3-[2-(cyclopentylidenemethoxy)ethyl]-3-methylthiocane
SMILESCC1(CCOC=C2CCCC2)CCCCCSC1
InChIInChI=1S/C16H28OS/c1-16(9-5-2-6-12-18-14-16)10-11-17-13-15-7-3-4-8-15/h13H,2-12,14H2,1H3
InChIKeyARPFHGFVQGOLPS-UHFFFAOYSA-N
XLogP5.16
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500268.47
LogP ≤ 55.16
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

3-[2-(Cyclohexylidenemethoxy)ethyl]thiocane
CID 176603152
4-[3-(Cyclopentylidenemethoxy)propyl]-4-ethylthiane
CID 176603158
2-[3-(Cyclohexylidenemethoxy)propyl]-2-ethylthiocane
CID 176603164
2-(Cyclohexylidenemethoxymethyl)-2-ethylthiocane
CID 176603205
3-[2-(Cyclohexylidenemethoxy)ethyl]-3-methylthiocane
CID 176603251
3-[3-(Cyclopentylidenemethoxy)propyl]-3-ethylthiane
CID 176603254
2-Ethyl-2-(2-methylprop-1-enoxymethyl)thiocane
CID 176603412
3-[3-(Cyclopentylidenemethoxy)propyl]-3-ethylthiepane 1-oxide
CID 176603500
4-[3-(Cyclopentylidenemethoxy)propyl]-4-ethylthiepane
CID 176603519
2-(Cyclohexylidenemethoxymethyl)-2-methylthiocane
CID 176603540
2-[3-(Cyclopentylidenemethoxy)propyl]-2-ethylthiocane
CID 176603716
3-Methyl-3-[2-(2-methylprop-1-enoxy)ethyl]thiocane
CID 176603889

Frequently Asked Questions

What is the IUPAC name of 3-[2-(cyclopentylidenemethoxy)ethyl]-3-methylthiocane?
The IUPAC name of 3-[2-(cyclopentylidenemethoxy)ethyl]-3-methylthiocane (CID 176602953) is 3-[2-(cyclopentylidenemethoxy)ethyl]-3-methylthiocane.
What is the SMILES notation for 3-[2-(cyclopentylidenemethoxy)ethyl]-3-methylthiocane?
The canonical SMILES for 3-[2-(cyclopentylidenemethoxy)ethyl]-3-methylthiocane is CC1(CCOC=C2CCCC2)CCCCCSC1.
What is the InChIKey of 3-[2-(cyclopentylidenemethoxy)ethyl]-3-methylthiocane?
The InChIKey is ARPFHGFVQGOLPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28OS/c1-16(9-5-2-6-12-18-14-16)10-11-17-13-15-7-3-4-8-15/h13H,2-12,14H2,1H3.
What are the key properties of 3-[2-(cyclopentylidenemethoxy)ethyl]-3-methylthiocane?
3-[2-(cyclopentylidenemethoxy)ethyl]-3-methylthiocane has a molecular weight of 268.47 g/mol, XLogP of 5.16, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(cyclopentylidenemethoxy)ethyl]-3-methylthiocane is sourced from PubChem (CID 176602953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).