2-(cyclohexylidenemethoxymethyl)-2-ethylthiepane 1-oxide

C16H28O2S — CID 176603140

IUPAC2-(cyclohexylidenemethoxymethyl)-2-ethylthiepane 1-oxide
SMILESCCC1(COC=C2CCCCC2)CCCCCS1=O
InChIInChI=1S/C16H28O2S/c1-2-16(11-7-4-8-12-19(16)17)14-18-13-15-9-5-3-6-10-15/h13H,2-12,14H2,1H3
InChIKeyQSSDNSLSYVLYQB-UHFFFAOYSA-N
MW284.46 g/mol
LogP4.32
Rot. Bonds4

About 2-(cyclohexylidenemethoxymethyl)-2-ethylthiepane 1-oxide

2-(cyclohexylidenemethoxymethyl)-2-ethylthiepane 1-oxide (PubChem CID 176603140) has the molecular formula C16H28O2S and a molecular weight of 284.46 g/mol. Its IUPAC name is 2-(cyclohexylidenemethoxymethyl)-2-ethylthiepane 1-oxide.

Molecular Properties

Compound Name2-(cyclohexylidenemethoxymethyl)-2-ethylthiepane 1-oxide
PubChem CID176603140
Molecular FormulaC16H28O2S
Molecular Weight284.46 g/mol
Exact Mass284.18
IUPAC Name2-(cyclohexylidenemethoxymethyl)-2-ethylthiepane 1-oxide
SMILESCCC1(COC=C2CCCCC2)CCCCCS1=O
InChIInChI=1S/C16H28O2S/c1-2-16(11-7-4-8-12-19(16)17)14-18-13-15-9-5-3-6-10-15/h13H,2-12,14H2,1H3
InChIKeyQSSDNSLSYVLYQB-UHFFFAOYSA-N
XLogP4.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.46
LogP ≤ 54.32
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-[3-(Cyclohexylidenemethoxy)propyl]-3-ethylthiane 1-oxide
CID 176602905
2-[3-(Cyclohexylidenemethoxy)propyl]-2-ethylthiane 1-oxide
CID 176602911
2-(Cyclopentylidenemethoxymethyl)-2-ethylthiepane 1,1-dioxide
CID 176602952
2-[3-(Cyclopentylidenemethoxy)propyl]-2-ethylthiane 1-oxide
CID 176602962
2-Methyl-2-[2-(2-methylprop-1-enoxy)ethyl]thiepane 1-oxide
CID 176602985
3-(Cyclohexylidenemethoxymethyl)-3-methylthiepane 1-oxide
CID 176602990
4-[3-(Cyclohexylidenemethoxy)propyl]-4-ethylthiepane 1,1-dioxide
CID 176603007
3-[2-(Cyclohexylidenemethoxy)ethyl]thiocane 1,1-dioxide
CID 176603094
2-Ethyl-2-[3-(2-methylprop-1-enoxy)propyl]thiocane 1-oxide
CID 176603128
2-[3-(Cyclohexylidenemethoxy)propyl]-2-ethylthiocane
CID 176603164
3-[2-(Cyclohexylidenemethoxy)ethyl]thiocane 1-oxide
CID 176603176
2-(Cyclohexylidenemethoxymethyl)-2-methylthiocane 1,1-dioxide
CID 176603181

Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexylidenemethoxymethyl)-2-ethylthiepane 1-oxide?
The IUPAC name of 2-(cyclohexylidenemethoxymethyl)-2-ethylthiepane 1-oxide (CID 176603140) is 2-(cyclohexylidenemethoxymethyl)-2-ethylthiepane 1-oxide.
What is the SMILES notation for 2-(cyclohexylidenemethoxymethyl)-2-ethylthiepane 1-oxide?
The canonical SMILES for 2-(cyclohexylidenemethoxymethyl)-2-ethylthiepane 1-oxide is CCC1(COC=C2CCCCC2)CCCCCS1=O.
What is the InChIKey of 2-(cyclohexylidenemethoxymethyl)-2-ethylthiepane 1-oxide?
The InChIKey is QSSDNSLSYVLYQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O2S/c1-2-16(11-7-4-8-12-19(16)17)14-18-13-15-9-5-3-6-10-15/h13H,2-12,14H2,1H3.
What are the key properties of 2-(cyclohexylidenemethoxymethyl)-2-ethylthiepane 1-oxide?
2-(cyclohexylidenemethoxymethyl)-2-ethylthiepane 1-oxide has a molecular weight of 284.46 g/mol, XLogP of 4.32, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexylidenemethoxymethyl)-2-ethylthiepane 1-oxide is sourced from PubChem (CID 176603140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).