2-[3-(cyclopentylidenemethoxy)propyl]-2-ethylthiirane 1-oxide

C13H22O2S — CID 176603894

IUPAC2-[3-(cyclopentylidenemethoxy)propyl]-2-ethylthiirane 1-oxide
SMILESCCC1(CCCOC=C2CCCC2)CS1=O
InChIInChI=1S/C13H22O2S/c1-2-13(11-16(13)14)8-5-9-15-10-12-6-3-4-7-12/h10H,2-9,11H2,1H3
InChIKeyDWLRFSZFDKMDNC-UHFFFAOYSA-N
MW242.38 g/mol
LogP3.15
Rot. Bonds6

About 2-[3-(cyclopentylidenemethoxy)propyl]-2-ethylthiirane 1-oxide

2-[3-(cyclopentylidenemethoxy)propyl]-2-ethylthiirane 1-oxide (PubChem CID 176603894) has the molecular formula C13H22O2S and a molecular weight of 242.38 g/mol. Its IUPAC name is 2-[3-(cyclopentylidenemethoxy)propyl]-2-ethylthiirane 1-oxide.

Molecular Properties

Compound Name2-[3-(cyclopentylidenemethoxy)propyl]-2-ethylthiirane 1-oxide
PubChem CID176603894
Molecular FormulaC13H22O2S
Molecular Weight242.38 g/mol
Exact Mass242.13
IUPAC Name2-[3-(cyclopentylidenemethoxy)propyl]-2-ethylthiirane 1-oxide
SMILESCCC1(CCCOC=C2CCCC2)CS1=O
InChIInChI=1S/C13H22O2S/c1-2-13(11-16(13)14)8-5-9-15-10-12-6-3-4-7-12/h10H,2-9,11H2,1H3
InChIKeyDWLRFSZFDKMDNC-UHFFFAOYSA-N
XLogP3.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.38
LogP ≤ 53.15
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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-[2-(Cyclopentylidenemethoxy)ethyl]-2-methylthiirane 1,1-dioxide
CID 176602931
3-[2-(Cyclopentylidenemethoxy)ethyl]-3-methylthiane 1-oxide
CID 176603126
2-[3-(Cyclopentylidenemethoxy)propyl]thiirane 1-oxide
CID 176603130
2-Ethyl-2-[3-(2-methylprop-1-enoxy)propyl]thiirane 1,1-dioxide
CID 176603163
2-[3-(Cyclopentylidenemethoxy)propyl]-2-ethylthiirane 1,1-dioxide
CID 176603183
3-(Cyclopentylidenemethoxymethyl)-3-ethylthiane 1-oxide
CID 176603214
2-(Cyclopentylidenemethoxymethyl)-2-ethylthiane 1-oxide
CID 176603284
2-[2-(Cyclohexylidenemethoxy)ethyl]-2-methylthiolane 1-oxide
CID 176603289
2-[2-(Cyclopentylidenemethoxy)ethyl]-2-methylthiane 1-oxide
CID 176603333
4-[3-(Cyclopentylidenemethoxy)propyl]thiane 1-oxide
CID 176603523
3-[3-(Cyclopentylidenemethoxy)propyl]-3-ethylthietane 1-oxide
CID 176603580
2-(Cyclopentylidenemethoxymethyl)-2-ethylthiane 1,1-dioxide
CID 176603682

Frequently Asked Questions

What is the IUPAC name of 2-[3-(cyclopentylidenemethoxy)propyl]-2-ethylthiirane 1-oxide?
The IUPAC name of 2-[3-(cyclopentylidenemethoxy)propyl]-2-ethylthiirane 1-oxide (CID 176603894) is 2-[3-(cyclopentylidenemethoxy)propyl]-2-ethylthiirane 1-oxide.
What is the SMILES notation for 2-[3-(cyclopentylidenemethoxy)propyl]-2-ethylthiirane 1-oxide?
The canonical SMILES for 2-[3-(cyclopentylidenemethoxy)propyl]-2-ethylthiirane 1-oxide is CCC1(CCCOC=C2CCCC2)CS1=O.
What is the InChIKey of 2-[3-(cyclopentylidenemethoxy)propyl]-2-ethylthiirane 1-oxide?
The InChIKey is DWLRFSZFDKMDNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2S/c1-2-13(11-16(13)14)8-5-9-15-10-12-6-3-4-7-12/h10H,2-9,11H2,1H3.
What are the key properties of 2-[3-(cyclopentylidenemethoxy)propyl]-2-ethylthiirane 1-oxide?
2-[3-(cyclopentylidenemethoxy)propyl]-2-ethylthiirane 1-oxide has a molecular weight of 242.38 g/mol, XLogP of 3.15, 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-ethylthiirane 1-oxide is sourced from PubChem (CID 176603894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).