3-[1-(cyclohexylidenemethoxy)ethyl]thiepane 1,1-dioxide

C15H26O3S — CID 176603477

IUPAC3-[1-(cyclohexylidenemethoxy)ethyl]thiepane 1,1-dioxide
SMILESCC(OC=C1CCCCC1)C1CCCCS(=O)(=O)C1
InChIInChI=1S/C15H26O3S/c1-13(18-11-14-7-3-2-4-8-14)15-9-5-6-10-19(16,17)12-15/h11,13,15H,2-10,12H2,1H3
InChIKeyNYHQSBGOZIRLFR-UHFFFAOYSA-N
MW286.44 g/mol
LogP3.45
Rot. Bonds3

About 3-[1-(cyclohexylidenemethoxy)ethyl]thiepane 1,1-dioxide

3-[1-(cyclohexylidenemethoxy)ethyl]thiepane 1,1-dioxide (PubChem CID 176603477) has the molecular formula C15H26O3S and a molecular weight of 286.44 g/mol. Its IUPAC name is 3-[1-(cyclohexylidenemethoxy)ethyl]thiepane 1,1-dioxide.

Molecular Properties

Compound Name3-[1-(cyclohexylidenemethoxy)ethyl]thiepane 1,1-dioxide
PubChem CID176603477
Molecular FormulaC15H26O3S
Molecular Weight286.44 g/mol
Exact Mass286.16
IUPAC Name3-[1-(cyclohexylidenemethoxy)ethyl]thiepane 1,1-dioxide
SMILESCC(OC=C1CCCCC1)C1CCCCS(=O)(=O)C1
InChIInChI=1S/C15H26O3S/c1-13(18-11-14-7-3-2-4-8-14)15-9-5-6-10-19(16,17)12-15/h11,13,15H,2-10,12H2,1H3
InChIKeyNYHQSBGOZIRLFR-UHFFFAOYSA-N
XLogP3.45
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.44
LogP ≤ 53.45
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

3-(Cyclohexylidenemethoxymethyl)-3-methylthiepane 1-oxide
CID 176602990
4-[3-(Cyclohexylidenemethoxy)propyl]-4-ethylthiepane 1,1-dioxide
CID 176603007
2-[1-(Cyclohexylidenemethoxy)ethyl]thiane 1,1-dioxide
CID 176603009
2-(Cyclohexylidenemethoxymethyl)-2-ethylthiane 1,1-dioxide
CID 176603023
3-[3-(Cyclopentylidenemethoxy)propyl]thiepane 1,1-dioxide
CID 176603080
3-[1-(Cyclopentylidenemethoxy)ethyl]thiane 1,1-dioxide
CID 176603111
2-(Cyclohexylidenemethoxymethyl)-2-ethylthiepane 1-oxide
CID 176603140
3-[2-(Cyclohexylidenemethoxy)ethyl]thiepane 1,1-dioxide
CID 176603208
3-[2-(Cyclopentylidenemethoxy)ethyl]thiepane 1,1-dioxide
CID 176603218
2-[2-(Cyclohexylidenemethoxy)ethyl]-2-methylthiepane 1-oxide
CID 176603385
2-[2-(Cyclohexylidenemethoxy)ethyl]-2-methylthiane 1,1-dioxide
CID 176603573
2-(Cyclopentylidenemethoxymethyl)-2-ethylthiane 1,1-dioxide
CID 176603682

Frequently Asked Questions

What is the IUPAC name of 3-[1-(cyclohexylidenemethoxy)ethyl]thiepane 1,1-dioxide?
The IUPAC name of 3-[1-(cyclohexylidenemethoxy)ethyl]thiepane 1,1-dioxide (CID 176603477) is 3-[1-(cyclohexylidenemethoxy)ethyl]thiepane 1,1-dioxide.
What is the SMILES notation for 3-[1-(cyclohexylidenemethoxy)ethyl]thiepane 1,1-dioxide?
The canonical SMILES for 3-[1-(cyclohexylidenemethoxy)ethyl]thiepane 1,1-dioxide is CC(OC=C1CCCCC1)C1CCCCS(=O)(=O)C1.
What is the InChIKey of 3-[1-(cyclohexylidenemethoxy)ethyl]thiepane 1,1-dioxide?
The InChIKey is NYHQSBGOZIRLFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O3S/c1-13(18-11-14-7-3-2-4-8-14)15-9-5-6-10-19(16,17)12-15/h11,13,15H,2-10,12H2,1H3.
What are the key properties of 3-[1-(cyclohexylidenemethoxy)ethyl]thiepane 1,1-dioxide?
3-[1-(cyclohexylidenemethoxy)ethyl]thiepane 1,1-dioxide has a molecular weight of 286.44 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(cyclohexylidenemethoxy)ethyl]thiepane 1,1-dioxide is sourced from PubChem (CID 176603477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).