3-[1-(cyclohexylidenemethoxy)ethyl]thiepane 1-oxide

C15H26O2S — CID 176603923

IUPAC3-[1-(cyclohexylidenemethoxy)ethyl]thiepane 1-oxide
SMILESCC(OC=C1CCCCC1)C1CCCCS(=O)C1
InChIInChI=1S/C15H26O2S/c1-13(15-9-5-6-10-18(16)12-15)17-11-14-7-3-2-4-8-14/h11,13,15H,2-10,12H2,1H3
InChIKeyZNXBGUWZJOCAHE-UHFFFAOYSA-N
MW270.44 g/mol
LogP3.79
Rot. Bonds3

About 3-[1-(cyclohexylidenemethoxy)ethyl]thiepane 1-oxide

3-[1-(cyclohexylidenemethoxy)ethyl]thiepane 1-oxide (PubChem CID 176603923) has the molecular formula C15H26O2S and a molecular weight of 270.44 g/mol. Its IUPAC name is 3-[1-(cyclohexylidenemethoxy)ethyl]thiepane 1-oxide.

Molecular Properties

Compound Name3-[1-(cyclohexylidenemethoxy)ethyl]thiepane 1-oxide
PubChem CID176603923
Molecular FormulaC15H26O2S
Molecular Weight270.44 g/mol
Exact Mass270.17
IUPAC Name3-[1-(cyclohexylidenemethoxy)ethyl]thiepane 1-oxide
SMILESCC(OC=C1CCCCC1)C1CCCCS(=O)C1
InChIInChI=1S/C15H26O2S/c1-13(15-9-5-6-10-18(16)12-15)17-11-14-7-3-2-4-8-14/h11,13,15H,2-10,12H2,1H3
InChIKeyZNXBGUWZJOCAHE-UHFFFAOYSA-N
XLogP3.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
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'}

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Related Compounds

2-[1-(Cyclohexylidenemethoxy)ethyl]thiane 1-oxide
CID 176602954
3-(Cyclohexylidenemethoxymethyl)-3-methylthiepane 1-oxide
CID 176602990
2-(Cyclohexylidenemethoxymethyl)-2-ethylthiane 1,1-dioxide
CID 176603023
4-[1-(Cyclohexylidenemethoxy)ethyl]thiane 1-oxide
CID 176603063
2-(Cyclohexylidenemethoxymethyl)-2-ethylthiepane 1-oxide
CID 176603140
3-[1-(Cyclohexylidenemethoxy)ethyl]thiolane 1-oxide
CID 176603178
3-[1-(Cyclopentylidenemethoxy)ethyl]thiepane
CID 176603207
3-[2-(Cyclohexylidenemethoxy)ethyl]thiepane 1,1-dioxide
CID 176603208
2-(Cyclopentylidenemethoxymethyl)-2-ethylthiane 1-oxide
CID 176603284
2-[2-(Cyclohexylidenemethoxy)ethyl]-2-methylthiolane 1-oxide
CID 176603289
2-[2-(Cyclohexylidenemethoxy)ethyl]-2-methylthiepane 1-oxide
CID 176603385
3-[3-(Cyclohexylidenemethoxy)propyl]thiane 1-oxide
CID 176603457

Frequently Asked Questions

What is the IUPAC name of 3-[1-(cyclohexylidenemethoxy)ethyl]thiepane 1-oxide?
The IUPAC name of 3-[1-(cyclohexylidenemethoxy)ethyl]thiepane 1-oxide (CID 176603923) is 3-[1-(cyclohexylidenemethoxy)ethyl]thiepane 1-oxide.
What is the SMILES notation for 3-[1-(cyclohexylidenemethoxy)ethyl]thiepane 1-oxide?
The canonical SMILES for 3-[1-(cyclohexylidenemethoxy)ethyl]thiepane 1-oxide is CC(OC=C1CCCCC1)C1CCCCS(=O)C1.
What is the InChIKey of 3-[1-(cyclohexylidenemethoxy)ethyl]thiepane 1-oxide?
The InChIKey is ZNXBGUWZJOCAHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O2S/c1-13(15-9-5-6-10-18(16)12-15)17-11-14-7-3-2-4-8-14/h11,13,15H,2-10,12H2,1H3.
What are the key properties of 3-[1-(cyclohexylidenemethoxy)ethyl]thiepane 1-oxide?
3-[1-(cyclohexylidenemethoxy)ethyl]thiepane 1-oxide has a molecular weight of 270.44 g/mol, XLogP of 3.79, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(cyclohexylidenemethoxy)ethyl]thiepane 1-oxide is sourced from PubChem (CID 176603923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).