3-[1-(2-methylprop-1-enoxy)ethyl]thiepane

C12H22OS — CID 176603822

IUPAC3-[1-(2-methylprop-1-enoxy)ethyl]thiepane
SMILESCC(C)=COC(C)C1CCCCSC1
InChIInChI=1S/C12H22OS/c1-10(2)8-13-11(3)12-6-4-5-7-14-9-12/h8,11-12H,4-7,9H2,1-3H3
InChIKeyWWDPLEPILUKWLC-UHFFFAOYSA-N
MW214.37 g/mol
LogP3.85
Rot. Bonds3

About 3-[1-(2-methylprop-1-enoxy)ethyl]thiepane

3-[1-(2-methylprop-1-enoxy)ethyl]thiepane (PubChem CID 176603822) has the molecular formula C12H22OS and a molecular weight of 214.37 g/mol. Its IUPAC name is 3-[1-(2-methylprop-1-enoxy)ethyl]thiepane.

Molecular Properties

Compound Name3-[1-(2-methylprop-1-enoxy)ethyl]thiepane
PubChem CID176603822
Molecular FormulaC12H22OS
Molecular Weight214.37 g/mol
Exact Mass214.14
IUPAC Name3-[1-(2-methylprop-1-enoxy)ethyl]thiepane
SMILESCC(C)=COC(C)C1CCCCSC1
InChIInChI=1S/C12H22OS/c1-10(2)8-13-11(3)12-6-4-5-7-14-9-12/h8,11-12H,4-7,9H2,1-3H3
InChIKeyWWDPLEPILUKWLC-UHFFFAOYSA-N
XLogP3.85
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.37
LogP ≤ 53.85
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-[2-(2-Methylprop-1-enoxy)ethyl]thiepane
CID 176603106
3-Methyl-3-(2-methylprop-1-enoxymethyl)thiepane
CID 176603168
3-[1-(Cyclopentylidenemethoxy)ethyl]thiepane
CID 176603207
3-[3-(2-Methylprop-1-enoxy)propyl]thiepane 1-oxide
CID 176603209
3-[2-(2-Methylprop-1-enoxy)ethyl]thiane
CID 176603227
2-Ethyl-2-(2-methylprop-1-enoxymethyl)thiepane
CID 176603542
3-[3-(2-Methylprop-1-enoxy)propyl]thiane
CID 176603683
4-[3-(2-Methylprop-1-enoxy)propyl]thiane
CID 176603750
3-[2-[(E)-prop-1-enoxy]ethyl]thiepane
CID 176603755
4-[1-(2-Methylprop-1-enoxy)ethyl]thiocane
CID 176603829
2-(2-Methylprop-1-enoxymethyl)thiepane
CID 176604063
3-[3-[(E)-prop-1-enoxy]propyl]thiepane
CID 176604126

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-methylprop-1-enoxy)ethyl]thiepane?
The IUPAC name of 3-[1-(2-methylprop-1-enoxy)ethyl]thiepane (CID 176603822) is 3-[1-(2-methylprop-1-enoxy)ethyl]thiepane.
What is the SMILES notation for 3-[1-(2-methylprop-1-enoxy)ethyl]thiepane?
The canonical SMILES for 3-[1-(2-methylprop-1-enoxy)ethyl]thiepane is CC(C)=COC(C)C1CCCCSC1.
What is the InChIKey of 3-[1-(2-methylprop-1-enoxy)ethyl]thiepane?
The InChIKey is WWDPLEPILUKWLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22OS/c1-10(2)8-13-11(3)12-6-4-5-7-14-9-12/h8,11-12H,4-7,9H2,1-3H3.
What are the key properties of 3-[1-(2-methylprop-1-enoxy)ethyl]thiepane?
3-[1-(2-methylprop-1-enoxy)ethyl]thiepane has a molecular weight of 214.37 g/mol, XLogP of 3.85, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-methylprop-1-enoxy)ethyl]thiepane is sourced from PubChem (CID 176603822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).