2-(2-methylprop-1-enoxymethyl)thiepane

C11H20OS — CID 176604063

IUPAC2-(2-methylprop-1-enoxymethyl)thiepane
SMILESCC(C)=COCC1CCCCCS1
InChIInChI=1S/C11H20OS/c1-10(2)8-12-9-11-6-4-3-5-7-13-11/h8,11H,3-7,9H2,1-2H3
InChIKeyOBRQOACJNCBSMC-UHFFFAOYSA-N
MW200.35 g/mol
LogP3.60
Rot. Bonds3

About 2-(2-methylprop-1-enoxymethyl)thiepane

2-(2-methylprop-1-enoxymethyl)thiepane (PubChem CID 176604063) has the molecular formula C11H20OS and a molecular weight of 200.35 g/mol. Its IUPAC name is 2-(2-methylprop-1-enoxymethyl)thiepane.

Molecular Properties

Compound Name2-(2-methylprop-1-enoxymethyl)thiepane
PubChem CID176604063
Molecular FormulaC11H20OS
Molecular Weight200.35 g/mol
Exact Mass200.12
IUPAC Name2-(2-methylprop-1-enoxymethyl)thiepane
SMILESCC(C)=COCC1CCCCCS1
InChIInChI=1S/C11H20OS/c1-10(2)8-12-9-11-6-4-3-5-7-13-11/h8,11H,3-7,9H2,1-2H3
InChIKeyOBRQOACJNCBSMC-UHFFFAOYSA-N
XLogP3.60
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.35
LogP ≤ 53.60
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
2-[3-(2-Methylprop-1-enoxy)propyl]thiane
CID 176603200
2-(2-Methylprop-1-enoxymethyl)thiepane 1-oxide
CID 176603381
2-[3-(2-Methylprop-1-enoxy)propyl]thiocane
CID 176603409
2-[3-(2-Methylprop-1-enoxy)propyl]thiolane
CID 176603435
2-Ethyl-2-(2-methylprop-1-enoxymethyl)thiepane
CID 176603542
2-methyl-2-[[(E)-prop-1-enoxy]methyl]thiepane
CID 176603551
3-[2-[(E)-prop-1-enoxy]ethyl]thiepane
CID 176603755
3-[1-(2-Methylprop-1-enoxy)ethyl]thiepane
CID 176603822
2-(Cyclopentylidenemethoxymethyl)thiepane
CID 176603893
2-(2-Methylprop-1-enoxymethyl)thiocane
CID 176603966

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylprop-1-enoxymethyl)thiepane?
The IUPAC name of 2-(2-methylprop-1-enoxymethyl)thiepane (CID 176604063) is 2-(2-methylprop-1-enoxymethyl)thiepane.
What is the SMILES notation for 2-(2-methylprop-1-enoxymethyl)thiepane?
The canonical SMILES for 2-(2-methylprop-1-enoxymethyl)thiepane is CC(C)=COCC1CCCCCS1.
What is the InChIKey of 2-(2-methylprop-1-enoxymethyl)thiepane?
The InChIKey is OBRQOACJNCBSMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20OS/c1-10(2)8-12-9-11-6-4-3-5-7-13-11/h8,11H,3-7,9H2,1-2H3.
What are the key properties of 2-(2-methylprop-1-enoxymethyl)thiepane?
2-(2-methylprop-1-enoxymethyl)thiepane has a molecular weight of 200.35 g/mol, XLogP of 3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylprop-1-enoxymethyl)thiepane is sourced from PubChem (CID 176604063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).