2-[2-(cyclohexylidenemethoxy)ethyl]-2-methylthiepane

C16H28OS — CID 176603428

IUPAC2-[2-(cyclohexylidenemethoxy)ethyl]-2-methylthiepane
SMILESCC1(CCOC=C2CCCCC2)CCCCCS1
InChIInChI=1S/C16H28OS/c1-16(10-6-3-7-13-18-16)11-12-17-14-15-8-4-2-5-9-15/h14H,2-13H2,1H3
InChIKeyQTKXURIMPALGFK-UHFFFAOYSA-N
MW268.47 g/mol
LogP5.31
Rot. Bonds4

About 2-[2-(cyclohexylidenemethoxy)ethyl]-2-methylthiepane

2-[2-(cyclohexylidenemethoxy)ethyl]-2-methylthiepane (PubChem CID 176603428) has the molecular formula C16H28OS and a molecular weight of 268.47 g/mol. Its IUPAC name is 2-[2-(cyclohexylidenemethoxy)ethyl]-2-methylthiepane.

Molecular Properties

Compound Name2-[2-(cyclohexylidenemethoxy)ethyl]-2-methylthiepane
PubChem CID176603428
Molecular FormulaC16H28OS
Molecular Weight268.47 g/mol
Exact Mass268.19
IUPAC Name2-[2-(cyclohexylidenemethoxy)ethyl]-2-methylthiepane
SMILESCC1(CCOC=C2CCCCC2)CCCCCS1
InChIInChI=1S/C16H28OS/c1-16(10-6-3-7-13-18-16)11-12-17-14-15-8-4-2-5-9-15/h14H,2-13H2,1H3
InChIKeyQTKXURIMPALGFK-UHFFFAOYSA-N
XLogP5.31
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500268.47
LogP ≤ 55.31
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

2-[3-(Cyclohexylidenemethoxy)propyl]-2-ethylthiane 1-oxide
CID 176602911
2-(Cyclohexylidenemethoxymethyl)-2-ethylthiepane 1-oxide
CID 176603140
3-[2-(Cyclohexylidenemethoxy)ethyl]thiocane
CID 176603152
2-[3-(Cyclohexylidenemethoxy)propyl]-2-ethylthiocane
CID 176603164
2-(Cyclohexylidenemethoxymethyl)-2-ethylthiocane
CID 176603205
3-[2-(Cyclohexylidenemethoxy)ethyl]-3-methylthiocane
CID 176603251
2-(Cyclohexylidenemethoxymethyl)-2-methylthiocane 1-oxide
CID 176603360
2-[2-(Cyclohexylidenemethoxy)ethyl]-2-methylthiepane 1-oxide
CID 176603385
2-(Cyclopentylidenemethoxymethyl)-2-ethylthiepane 1-oxide
CID 176603515
4-[3-(Cyclopentylidenemethoxy)propyl]-4-ethylthiepane
CID 176603519
2-(Cyclohexylidenemethoxymethyl)-2-methylthiocane
CID 176603540
2-Ethyl-2-(2-methylprop-1-enoxymethyl)thiepane
CID 176603542

Frequently Asked Questions

What is the IUPAC name of 2-[2-(cyclohexylidenemethoxy)ethyl]-2-methylthiepane?
The IUPAC name of 2-[2-(cyclohexylidenemethoxy)ethyl]-2-methylthiepane (CID 176603428) is 2-[2-(cyclohexylidenemethoxy)ethyl]-2-methylthiepane.
What is the SMILES notation for 2-[2-(cyclohexylidenemethoxy)ethyl]-2-methylthiepane?
The canonical SMILES for 2-[2-(cyclohexylidenemethoxy)ethyl]-2-methylthiepane is CC1(CCOC=C2CCCCC2)CCCCCS1.
What is the InChIKey of 2-[2-(cyclohexylidenemethoxy)ethyl]-2-methylthiepane?
The InChIKey is QTKXURIMPALGFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28OS/c1-16(10-6-3-7-13-18-16)11-12-17-14-15-8-4-2-5-9-15/h14H,2-13H2,1H3.
What are the key properties of 2-[2-(cyclohexylidenemethoxy)ethyl]-2-methylthiepane?
2-[2-(cyclohexylidenemethoxy)ethyl]-2-methylthiepane has a molecular weight of 268.47 g/mol, XLogP of 5.31, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(cyclohexylidenemethoxy)ethyl]-2-methylthiepane is sourced from PubChem (CID 176603428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).