2-(cyclopentylidenemethoxymethyl)thiepane 1,1-dioxide

C13H22O3S — CID 176603864

IUPAC2-(cyclopentylidenemethoxymethyl)thiepane 1,1-dioxide
SMILESO=S1(=O)CCCCCC1COC=C1CCCC1
InChIInChI=1S/C13H22O3S/c14-17(15)9-5-1-2-8-13(17)11-16-10-12-6-3-4-7-12/h10,13H,1-9,11H2
InChIKeyBKQIOMNBZFGYHS-UHFFFAOYSA-N
MW258.38 g/mol
LogP2.82
Rot. Bonds3

About 2-(cyclopentylidenemethoxymethyl)thiepane 1,1-dioxide

2-(cyclopentylidenemethoxymethyl)thiepane 1,1-dioxide (PubChem CID 176603864) has the molecular formula C13H22O3S and a molecular weight of 258.38 g/mol. Its IUPAC name is 2-(cyclopentylidenemethoxymethyl)thiepane 1,1-dioxide.

Molecular Properties

Compound Name2-(cyclopentylidenemethoxymethyl)thiepane 1,1-dioxide
PubChem CID176603864
Molecular FormulaC13H22O3S
Molecular Weight258.38 g/mol
Exact Mass258.13
IUPAC Name2-(cyclopentylidenemethoxymethyl)thiepane 1,1-dioxide
SMILESO=S1(=O)CCCCCC1COC=C1CCCC1
InChIInChI=1S/C13H22O3S/c14-17(15)9-5-1-2-8-13(17)11-16-10-12-6-3-4-7-12/h10,13H,1-9,11H2
InChIKeyBKQIOMNBZFGYHS-UHFFFAOYSA-N
XLogP2.82
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.38
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

2-(Cyclopentylidenemethoxymethyl)-2-ethylthiepane 1,1-dioxide
CID 176602952
3-[3-(Cyclopentylidenemethoxy)propyl]thiepane 1,1-dioxide
CID 176603080
3-[2-(Cyclohexylidenemethoxy)ethyl]thiepane 1,1-dioxide
CID 176603208
3-[2-(Cyclopentylidenemethoxy)ethyl]thiepane 1,1-dioxide
CID 176603218
2-[3-(Cyclopentylidenemethoxy)propyl]thiocane 1-oxide
CID 176603359
2-(2-Methylprop-1-enoxymethyl)thiepane 1-oxide
CID 176603381
2-[2-(Cyclohexylidenemethoxy)ethyl]thiane 1,1-dioxide
CID 176603442
2-[2-(Cyclopentylidenemethoxy)ethyl]thiane 1-oxide
CID 176603483
2-(Cyclopentylidenemethoxymethyl)-2-ethylthiepane 1-oxide
CID 176603515
2-[2-(Cyclopentylidenemethoxy)ethyl]thiane 1,1-dioxide
CID 176603576
2-[2-(Cyclopentylidenemethoxy)ethyl]-2-methylthiepane 1-oxide
CID 176603586
2-(Cyclopentylidenemethoxymethyl)thiocane 1,1-dioxide
CID 176603597

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopentylidenemethoxymethyl)thiepane 1,1-dioxide?
The IUPAC name of 2-(cyclopentylidenemethoxymethyl)thiepane 1,1-dioxide (CID 176603864) is 2-(cyclopentylidenemethoxymethyl)thiepane 1,1-dioxide.
What is the SMILES notation for 2-(cyclopentylidenemethoxymethyl)thiepane 1,1-dioxide?
The canonical SMILES for 2-(cyclopentylidenemethoxymethyl)thiepane 1,1-dioxide is O=S1(=O)CCCCCC1COC=C1CCCC1.
What is the InChIKey of 2-(cyclopentylidenemethoxymethyl)thiepane 1,1-dioxide?
The InChIKey is BKQIOMNBZFGYHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3S/c14-17(15)9-5-1-2-8-13(17)11-16-10-12-6-3-4-7-12/h10,13H,1-9,11H2.
What are the key properties of 2-(cyclopentylidenemethoxymethyl)thiepane 1,1-dioxide?
2-(cyclopentylidenemethoxymethyl)thiepane 1,1-dioxide has a molecular weight of 258.38 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopentylidenemethoxymethyl)thiepane 1,1-dioxide is sourced from PubChem (CID 176603864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).