4-[3-(cyclopentylidenemethoxy)propyl]-4-ethylthiane

C16H28OS — CID 176603158

IUPAC4-[3-(cyclopentylidenemethoxy)propyl]-4-ethylthiane
SMILESCCC1(CCCOC=C2CCCC2)CCSCC1
InChIInChI=1S/C16H28OS/c1-2-16(9-12-18-13-10-16)8-5-11-17-14-15-6-3-4-7-15/h14H,2-13H2,1H3
InChIKeyXUSSXVIRXPNRQG-UHFFFAOYSA-N
MW268.47 g/mol
LogP5.16
Rot. Bonds6

About 4-[3-(cyclopentylidenemethoxy)propyl]-4-ethylthiane

4-[3-(cyclopentylidenemethoxy)propyl]-4-ethylthiane (PubChem CID 176603158) has the molecular formula C16H28OS and a molecular weight of 268.47 g/mol. Its IUPAC name is 4-[3-(cyclopentylidenemethoxy)propyl]-4-ethylthiane.

Molecular Properties

Compound Name4-[3-(cyclopentylidenemethoxy)propyl]-4-ethylthiane
PubChem CID176603158
Molecular FormulaC16H28OS
Molecular Weight268.47 g/mol
Exact Mass268.19
IUPAC Name4-[3-(cyclopentylidenemethoxy)propyl]-4-ethylthiane
SMILESCCC1(CCCOC=C2CCCC2)CCSCC1
InChIInChI=1S/C16H28OS/c1-2-16(9-12-18-13-10-16)8-5-11-17-14-15-6-3-4-7-15/h14H,2-13H2,1H3
InChIKeyXUSSXVIRXPNRQG-UHFFFAOYSA-N
XLogP5.16
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
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-Methyl-3-[2-(2-methylprop-1-enoxy)ethyl]thiane
CID 176602919
3-[2-(Cyclopentylidenemethoxy)ethyl]-3-methylthiocane
CID 176602953
2-[2-(Cyclohexylidenemethoxy)ethyl]-2-methylthiolane
CID 176602956
4-[3-(Cyclohexylidenemethoxy)propyl]-4-ethylthiane 1-oxide
CID 176603053
4-[2-(Cyclohexylidenemethoxy)ethyl]-4-methylthiane
CID 176603064
3-[2-(Cyclopentylidenemethoxy)ethyl]-3-methylthiane 1-oxide
CID 176603126
2-(Cyclopentylidenemethoxymethyl)-2-ethylthiolane
CID 176603139
3-[3-(Cyclohexylidenemethoxy)propyl]-3-ethylthiolane
CID 176603177
3-(Cyclopentylidenemethoxymethyl)-3-ethylthiane 1-oxide
CID 176603214
3-[3-(Cyclopentylidenemethoxy)propyl]-3-ethylthiane
CID 176603254
2-(Cyclopentylidenemethoxymethyl)-2-ethylthiane 1-oxide
CID 176603284
2-[2-(Cyclopentylidenemethoxy)ethyl]-2-methylthiolane
CID 176603352

Frequently Asked Questions

What is the IUPAC name of 4-[3-(cyclopentylidenemethoxy)propyl]-4-ethylthiane?
The IUPAC name of 4-[3-(cyclopentylidenemethoxy)propyl]-4-ethylthiane (CID 176603158) is 4-[3-(cyclopentylidenemethoxy)propyl]-4-ethylthiane.
What is the SMILES notation for 4-[3-(cyclopentylidenemethoxy)propyl]-4-ethylthiane?
The canonical SMILES for 4-[3-(cyclopentylidenemethoxy)propyl]-4-ethylthiane is CCC1(CCCOC=C2CCCC2)CCSCC1.
What is the InChIKey of 4-[3-(cyclopentylidenemethoxy)propyl]-4-ethylthiane?
The InChIKey is XUSSXVIRXPNRQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28OS/c1-2-16(9-12-18-13-10-16)8-5-11-17-14-15-6-3-4-7-15/h14H,2-13H2,1H3.
What are the key properties of 4-[3-(cyclopentylidenemethoxy)propyl]-4-ethylthiane?
4-[3-(cyclopentylidenemethoxy)propyl]-4-ethylthiane has a molecular weight of 268.47 g/mol, XLogP of 5.16, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(cyclopentylidenemethoxy)propyl]-4-ethylthiane is sourced from PubChem (CID 176603158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).