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

C12H22OS — CID 176603106

IUPAC3-[2-(2-methylprop-1-enoxy)ethyl]thiepane
SMILESCC(C)=COCCC1CCCCSC1
InChIInChI=1S/C12H22OS/c1-11(2)9-13-7-6-12-5-3-4-8-14-10-12/h9,12H,3-8,10H2,1-2H3
InChIKeyBJWGSQLZEOJKSR-UHFFFAOYSA-N
MW214.37 g/mol
LogP3.85
Rot. Bonds4

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

3-[2-(2-methylprop-1-enoxy)ethyl]thiepane (PubChem CID 176603106) has the molecular formula C12H22OS and a molecular weight of 214.37 g/mol. Its IUPAC name is 3-[2-(2-methylprop-1-enoxy)ethyl]thiepane.

Molecular Properties

Compound Name3-[2-(2-methylprop-1-enoxy)ethyl]thiepane
PubChem CID176603106
Molecular FormulaC12H22OS
Molecular Weight214.37 g/mol
Exact Mass214.14
IUPAC Name3-[2-(2-methylprop-1-enoxy)ethyl]thiepane
SMILESCC(C)=COCCC1CCCCSC1
InChIInChI=1S/C12H22OS/c1-11(2)9-13-7-6-12-5-3-4-8-14-10-12/h9,12H,3-8,10H2,1-2H3
InChIKeyBJWGSQLZEOJKSR-UHFFFAOYSA-N
XLogP3.85
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
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'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-Methyl-2-[2-(2-methylprop-1-enoxy)ethyl]thiepane 1-oxide
CID 176602985
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
3-[2-(Cyclopentylidenemethoxy)ethyl]thiepane
CID 176603342
2-Ethyl-2-(2-methylprop-1-enoxymethyl)thiocane
CID 176603412
3-[3-[(E)-prop-1-enoxy]propyl]thiepane 1-oxide
CID 176603468
2-Ethyl-2-(2-methylprop-1-enoxymethyl)thiepane
CID 176603542
2-methyl-2-[[(E)-prop-1-enoxy]methyl]thiepane
CID 176603551
3-[3-(2-Methylprop-1-enoxy)propyl]thiane
CID 176603683
2-Ethyl-2-(2-methylprop-1-enoxymethyl)thiepane 1-oxide
CID 176603721

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-methylprop-1-enoxy)ethyl]thiepane?
The IUPAC name of 3-[2-(2-methylprop-1-enoxy)ethyl]thiepane (CID 176603106) is 3-[2-(2-methylprop-1-enoxy)ethyl]thiepane.
What is the SMILES notation for 3-[2-(2-methylprop-1-enoxy)ethyl]thiepane?
The canonical SMILES for 3-[2-(2-methylprop-1-enoxy)ethyl]thiepane is CC(C)=COCCC1CCCCSC1.
What is the InChIKey of 3-[2-(2-methylprop-1-enoxy)ethyl]thiepane?
The InChIKey is BJWGSQLZEOJKSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22OS/c1-11(2)9-13-7-6-12-5-3-4-8-14-10-12/h9,12H,3-8,10H2,1-2H3.
What are the key properties of 3-[2-(2-methylprop-1-enoxy)ethyl]thiepane?
3-[2-(2-methylprop-1-enoxy)ethyl]thiepane has a molecular weight of 214.37 g/mol, XLogP of 3.85, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-methylprop-1-enoxy)ethyl]thiepane is sourced from PubChem (CID 176603106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).