3-(cyclopentylidenemethoxymethyl)thiane 1-oxide

C12H20O2S — CID 176603589

IUPAC3-(cyclopentylidenemethoxymethyl)thiane 1-oxide
SMILESO=S1CCCC(COC=C2CCCC2)C1
InChIInChI=1S/C12H20O2S/c13-15-7-3-6-12(10-15)9-14-8-11-4-1-2-5-11/h8,12H,1-7,9-10H2
InChIKeyKBHCPQWFYIHDHF-UHFFFAOYSA-N
MW228.36 g/mol
LogP2.62
Rot. Bonds3

About 3-(cyclopentylidenemethoxymethyl)thiane 1-oxide

3-(cyclopentylidenemethoxymethyl)thiane 1-oxide (PubChem CID 176603589) has the molecular formula C12H20O2S and a molecular weight of 228.36 g/mol. Its IUPAC name is 3-(cyclopentylidenemethoxymethyl)thiane 1-oxide.

Molecular Properties

Compound Name3-(cyclopentylidenemethoxymethyl)thiane 1-oxide
PubChem CID176603589
Molecular FormulaC12H20O2S
Molecular Weight228.36 g/mol
Exact Mass228.12
IUPAC Name3-(cyclopentylidenemethoxymethyl)thiane 1-oxide
SMILESO=S1CCCC(COC=C2CCCC2)C1
InChIInChI=1S/C12H20O2S/c13-15-7-3-6-12(10-15)9-14-8-11-4-1-2-5-11/h8,12H,1-7,9-10H2
InChIKeyKBHCPQWFYIHDHF-UHFFFAOYSA-N
XLogP2.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.36
LogP ≤ 52.62
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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Related Compounds

3-[2-(Cyclopentylidenemethoxy)ethyl]thietane 1-oxide
CID 176603042
3-[2-(Cyclopentylidenemethoxy)ethyl]thiolane 1,1-dioxide
CID 176603092
4-[2-(Cyclopentylidenemethoxy)ethyl]-4-methylthiane 1,1-dioxide
CID 176603101
3-[1-(Cyclopentylidenemethoxy)ethyl]thiane 1,1-dioxide
CID 176603111
4-[3-(Cyclopentylidenemethoxy)propyl]thiane 1,1-dioxide
CID 176603112
3-[2-(Cyclopentylidenemethoxy)ethyl]-3-methylthiane 1-oxide
CID 176603126
3-[2-(Cyclopentylidenemethoxy)ethyl]thiolane 1-oxide
CID 176603171
4-(Cyclopentylidenemethoxymethyl)thiane 1,1-dioxide
CID 176603172
3-(Cyclopentylidenemethoxymethyl)-3-ethylthiane 1-oxide
CID 176603214
2-[2-(Cyclopentylidenemethoxy)ethyl]-2-methyl-1,4-dithiane 1,4-dioxide
CID 176603226
3-(Cyclopentylidenemethoxymethyl)-3-methylthiane 1,1-dioxide
CID 176603237
2-[2-(Cyclopentylidenemethoxy)ethyl]-1,4-dithiane 1,4-dioxide
CID 176603245

Frequently Asked Questions

What is the IUPAC name of 3-(cyclopentylidenemethoxymethyl)thiane 1-oxide?
The IUPAC name of 3-(cyclopentylidenemethoxymethyl)thiane 1-oxide (CID 176603589) is 3-(cyclopentylidenemethoxymethyl)thiane 1-oxide.
What is the SMILES notation for 3-(cyclopentylidenemethoxymethyl)thiane 1-oxide?
The canonical SMILES for 3-(cyclopentylidenemethoxymethyl)thiane 1-oxide is O=S1CCCC(COC=C2CCCC2)C1.
What is the InChIKey of 3-(cyclopentylidenemethoxymethyl)thiane 1-oxide?
The InChIKey is KBHCPQWFYIHDHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2S/c13-15-7-3-6-12(10-15)9-14-8-11-4-1-2-5-11/h8,12H,1-7,9-10H2.
What are the key properties of 3-(cyclopentylidenemethoxymethyl)thiane 1-oxide?
3-(cyclopentylidenemethoxymethyl)thiane 1-oxide has a molecular weight of 228.36 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopentylidenemethoxymethyl)thiane 1-oxide is sourced from PubChem (CID 176603589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).