3-[3-(cyclopentylidenemethoxy)propyl]thiepane 1-oxide

C15H26O2S — CID 176604582

IUPAC3-[3-(cyclopentylidenemethoxy)propyl]thiepane 1-oxide
SMILESO=S1CCCCC(CCCOC=C2CCCC2)C1
InChIInChI=1S/C15H26O2S/c16-18-11-4-3-8-15(13-18)9-5-10-17-12-14-6-1-2-7-14/h12,15H,1-11,13H2
InChIKeyBLGMJGIHXAPEEV-UHFFFAOYSA-N
MW270.44 g/mol
LogP3.79
Rot. Bonds5

About 3-[3-(cyclopentylidenemethoxy)propyl]thiepane 1-oxide

3-[3-(cyclopentylidenemethoxy)propyl]thiepane 1-oxide (PubChem CID 176604582) has the molecular formula C15H26O2S and a molecular weight of 270.44 g/mol. Its IUPAC name is 3-[3-(cyclopentylidenemethoxy)propyl]thiepane 1-oxide.

Molecular Properties

Compound Name3-[3-(cyclopentylidenemethoxy)propyl]thiepane 1-oxide
PubChem CID176604582
Molecular FormulaC15H26O2S
Molecular Weight270.44 g/mol
Exact Mass270.17
IUPAC Name3-[3-(cyclopentylidenemethoxy)propyl]thiepane 1-oxide
SMILESO=S1CCCCC(CCCOC=C2CCCC2)C1
InChIInChI=1S/C15H26O2S/c16-18-11-4-3-8-15(13-18)9-5-10-17-12-14-6-1-2-7-14/h12,15H,1-11,13H2
InChIKeyBLGMJGIHXAPEEV-UHFFFAOYSA-N
XLogP3.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.44
LogP ≤ 53.79
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-[3-(cyclopentylidenemethoxy)propyl]thiane 1-oxide
CID 176605028
4-[3-(cyclohexylidenemethoxy)propyl]thiane 1-oxide
CID 176603867
3-[2-(cyclohexylidenemethoxy)ethyl]thiolane 1-oxide
CID 176603805
2-[2-(cyclopentylidenemethoxy)ethyl]-1,4-dithiane 1,4-dioxide
CID 176603245
3-[3-(cyclohexylidenemethoxy)propyl]thiolane 1,1-dioxide
CID 176604095
1-O-methyl 4-O-[2-(1-oxothiocan-3-yl)ethyl] but-2-enedioate
CID 123197729
2-(cyclopentylidenemethoxymethyl)thiirane 1-oxide
CID 176603763
2-[3-(cyclopentylidenemethoxy)propyl]-1,4-dithiane 1,1,4,4-tetraoxide
CID 176604374
3-[2-(cyclopentylidenemethoxy)ethyl]thietane
CID 176605101
2-[2-(cyclopentylidenemethoxy)ethyl]-2-methylthiirane 1-oxide
CID 176605208
3-(cyclohexylidenemethoxymethyl)-3-methylthiane 1-oxide
CID 176603125
4-cyclohexylbutyl formate
CID 87468651

Frequently Asked Questions

What is the IUPAC name of 3-[3-(cyclopentylidenemethoxy)propyl]thiepane 1-oxide?
The IUPAC name of 3-[3-(cyclopentylidenemethoxy)propyl]thiepane 1-oxide (CID 176604582) is 3-[3-(cyclopentylidenemethoxy)propyl]thiepane 1-oxide.
What is the SMILES notation for 3-[3-(cyclopentylidenemethoxy)propyl]thiepane 1-oxide?
The canonical SMILES for 3-[3-(cyclopentylidenemethoxy)propyl]thiepane 1-oxide is O=S1CCCCC(CCCOC=C2CCCC2)C1.
What is the InChIKey of 3-[3-(cyclopentylidenemethoxy)propyl]thiepane 1-oxide?
The InChIKey is BLGMJGIHXAPEEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O2S/c16-18-11-4-3-8-15(13-18)9-5-10-17-12-14-6-1-2-7-14/h12,15H,1-11,13H2.
What are the key properties of 3-[3-(cyclopentylidenemethoxy)propyl]thiepane 1-oxide?
3-[3-(cyclopentylidenemethoxy)propyl]thiepane 1-oxide has a molecular weight of 270.44 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(cyclopentylidenemethoxy)propyl]thiepane 1-oxide is sourced from PubChem (CID 176604582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).