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

C11H20O2S — CID 176603381

IUPAC2-(2-methylprop-1-enoxymethyl)thiepane 1-oxide
SMILESCC(C)=COCC1CCCCCS1=O
InChIInChI=1S/C11H20O2S/c1-10(2)8-13-9-11-6-4-3-5-7-14(11)12/h8,11H,3-7,9H2,1-2H3
InChIKeyPKBQMCVPNQXZQU-UHFFFAOYSA-N
MW216.35 g/mol
LogP2.62
Rot. Bonds3

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

2-(2-methylprop-1-enoxymethyl)thiepane 1-oxide (PubChem CID 176603381) has the molecular formula C11H20O2S and a molecular weight of 216.35 g/mol. Its IUPAC name is 2-(2-methylprop-1-enoxymethyl)thiepane 1-oxide.

Molecular Properties

Compound Name2-(2-methylprop-1-enoxymethyl)thiepane 1-oxide
PubChem CID176603381
Molecular FormulaC11H20O2S
Molecular Weight216.35 g/mol
Exact Mass216.12
IUPAC Name2-(2-methylprop-1-enoxymethyl)thiepane 1-oxide
SMILESCC(C)=COCC1CCCCCS1=O
InChIInChI=1S/C11H20O2S/c1-10(2)8-13-9-11-6-4-3-5-7-14(11)12/h8,11H,3-7,9H2,1-2H3
InChIKeyPKBQMCVPNQXZQU-UHFFFAOYSA-N
XLogP2.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.35
LogP ≤ 52.62
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

2-Methyl-2-[2-(2-methylprop-1-enoxy)ethyl]thiepane 1-oxide
CID 176602985
2-Methyl-2-[2-(2-methylprop-1-enoxy)ethyl]thiane 1-oxide
CID 176603004
2-[1-(2-Methylprop-1-enoxy)ethyl]thiane 1-oxide
CID 176603147
3-[3-(2-Methylprop-1-enoxy)propyl]thiepane 1-oxide
CID 176603209
2-[3-(2-Methylprop-1-enoxy)propyl]thiolane 1-oxide
CID 176603268
2-(2-Methylprop-1-enoxymethyl)thiocane 1,1-dioxide
CID 176603393
3-Methyl-3-(2-methylprop-1-enoxymethyl)thiepane 1-oxide
CID 176603423
2-Ethyl-2-[3-(2-methylprop-1-enoxy)propyl]thiolane 1-oxide
CID 176603430
3-[3-[(E)-prop-1-enoxy]propyl]thiepane 1-oxide
CID 176603468
2-Ethyl-2-(2-methylprop-1-enoxymethyl)thiepane 1-oxide
CID 176603721
2-(2-Methylprop-1-enoxymethyl)thiocane 1-oxide
CID 176603735
3-[3-(2-Methylprop-1-enoxy)propyl]thiepane 1,1-dioxide
CID 176603742

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylprop-1-enoxymethyl)thiepane 1-oxide?
The IUPAC name of 2-(2-methylprop-1-enoxymethyl)thiepane 1-oxide (CID 176603381) is 2-(2-methylprop-1-enoxymethyl)thiepane 1-oxide.
What is the SMILES notation for 2-(2-methylprop-1-enoxymethyl)thiepane 1-oxide?
The canonical SMILES for 2-(2-methylprop-1-enoxymethyl)thiepane 1-oxide is CC(C)=COCC1CCCCCS1=O.
What is the InChIKey of 2-(2-methylprop-1-enoxymethyl)thiepane 1-oxide?
The InChIKey is PKBQMCVPNQXZQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2S/c1-10(2)8-13-9-11-6-4-3-5-7-14(11)12/h8,11H,3-7,9H2,1-2H3.
What are the key properties of 2-(2-methylprop-1-enoxymethyl)thiepane 1-oxide?
2-(2-methylprop-1-enoxymethyl)thiepane 1-oxide has a molecular weight of 216.35 g/mol, XLogP of 2.62, 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 1-oxide is sourced from PubChem (CID 176603381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).