3-(cyclopentylidenemethoxymethyl)-3-ethylthietane

C12H20OS — CID 176604400

IUPAC3-(cyclopentylidenemethoxymethyl)-3-ethylthietane
SMILESCCC1(COC=C2CCCC2)CSC1
InChIInChI=1S/C12H20OS/c1-2-12(9-14-10-12)8-13-7-11-5-3-4-6-11/h7H,2-6,8-10H2,1H3
InChIKeyDCKYFGDCIXBTGX-UHFFFAOYSA-N
MW212.36 g/mol
LogP3.60
Rot. Bonds4

About 3-(cyclopentylidenemethoxymethyl)-3-ethylthietane

3-(cyclopentylidenemethoxymethyl)-3-ethylthietane (PubChem CID 176604400) has the molecular formula C12H20OS and a molecular weight of 212.36 g/mol. Its IUPAC name is 3-(cyclopentylidenemethoxymethyl)-3-ethylthietane.

Molecular Properties

Compound Name3-(cyclopentylidenemethoxymethyl)-3-ethylthietane
PubChem CID176604400
Molecular FormulaC12H20OS
Molecular Weight212.36 g/mol
Exact Mass212.12
IUPAC Name3-(cyclopentylidenemethoxymethyl)-3-ethylthietane
SMILESCCC1(COC=C2CCCC2)CSC1
InChIInChI=1S/C12H20OS/c1-2-12(9-14-10-12)8-13-7-11-5-3-4-6-11/h7H,2-6,8-10H2,1H3
InChIKeyDCKYFGDCIXBTGX-UHFFFAOYSA-N
XLogP3.60
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.36
LogP ≤ 53.60
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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Frequently Asked Questions

What is the IUPAC name of 3-(cyclopentylidenemethoxymethyl)-3-ethylthietane?
The IUPAC name of 3-(cyclopentylidenemethoxymethyl)-3-ethylthietane (CID 176604400) is 3-(cyclopentylidenemethoxymethyl)-3-ethylthietane.
What is the SMILES notation for 3-(cyclopentylidenemethoxymethyl)-3-ethylthietane?
The canonical SMILES for 3-(cyclopentylidenemethoxymethyl)-3-ethylthietane is CCC1(COC=C2CCCC2)CSC1.
What is the InChIKey of 3-(cyclopentylidenemethoxymethyl)-3-ethylthietane?
The InChIKey is DCKYFGDCIXBTGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20OS/c1-2-12(9-14-10-12)8-13-7-11-5-3-4-6-11/h7H,2-6,8-10H2,1H3.
What are the key properties of 3-(cyclopentylidenemethoxymethyl)-3-ethylthietane?
3-(cyclopentylidenemethoxymethyl)-3-ethylthietane has a molecular weight of 212.36 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopentylidenemethoxymethyl)-3-ethylthietane is sourced from PubChem (CID 176604400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).