3-methyl-3-(2-methylprop-1-enoxymethyl)thiepane 1-oxide

C12H22O2S — CID 176603423

IUPAC3-methyl-3-(2-methylprop-1-enoxymethyl)thiepane 1-oxide
SMILESCC(C)=COCC1(C)CCCCS(=O)C1
InChIInChI=1S/C12H22O2S/c1-11(2)8-14-9-12(3)6-4-5-7-15(13)10-12/h8H,4-7,9-10H2,1-3H3
InChIKeyXDNNQUYFSIEPCR-UHFFFAOYSA-N
MW230.37 g/mol
LogP2.87
Rot. Bonds3

About 3-methyl-3-(2-methylprop-1-enoxymethyl)thiepane 1-oxide

3-methyl-3-(2-methylprop-1-enoxymethyl)thiepane 1-oxide (PubChem CID 176603423) has the molecular formula C12H22O2S and a molecular weight of 230.37 g/mol. Its IUPAC name is 3-methyl-3-(2-methylprop-1-enoxymethyl)thiepane 1-oxide.

Molecular Properties

Compound Name3-methyl-3-(2-methylprop-1-enoxymethyl)thiepane 1-oxide
PubChem CID176603423
Molecular FormulaC12H22O2S
Molecular Weight230.37 g/mol
Exact Mass230.13
IUPAC Name3-methyl-3-(2-methylprop-1-enoxymethyl)thiepane 1-oxide
SMILESCC(C)=COCC1(C)CCCCS(=O)C1
InChIInChI=1S/C12H22O2S/c1-11(2)8-14-9-12(3)6-4-5-7-15(13)10-12/h8H,4-7,9-10H2,1-3H3
InChIKeyXDNNQUYFSIEPCR-UHFFFAOYSA-N
XLogP2.87
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.37
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze 3-methyl-3-(2-methylprop-1-enoxymethyl)thiepane 1-oxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-Methyl-2-[2-(2-methylprop-1-enoxy)ethyl]thiepane 1-oxide
CID 176602985
3-(Cyclohexylidenemethoxymethyl)-3-methylthiepane 1-oxide
CID 176602990
2-Methyl-2-(2-methylprop-1-enoxymethyl)thiane 1-oxide
CID 176602999
4-Ethyl-4-[3-(2-methylprop-1-enoxy)propyl]thiane 1-oxide
CID 176603005
3-Ethyl-3-[3-(2-methylprop-1-enoxy)propyl]thiolane 1-oxide
CID 176603008
3-Methyl-3-(2-methylprop-1-enoxymethyl)thiepane
CID 176603168
3-[3-(2-Methylprop-1-enoxy)propyl]thiepane 1-oxide
CID 176603209
3-(Ethenoxymethyl)-3-ethylthiepane 1-oxide
CID 176603212
2-(2-Methylprop-1-enoxymethyl)thiepane 1-oxide
CID 176603381
3-Ethyl-3-[3-(2-methylprop-1-enoxy)propyl]thiolane 1,1-dioxide
CID 176603418
3-Ethyl-3-(2-methylprop-1-enoxymethyl)thiane 1,1-dioxide
CID 176603578
3-(Ethenoxymethyl)-3-methylthiepane 1-oxide
CID 176603598

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-(2-methylprop-1-enoxymethyl)thiepane 1-oxide?
The IUPAC name of 3-methyl-3-(2-methylprop-1-enoxymethyl)thiepane 1-oxide (CID 176603423) is 3-methyl-3-(2-methylprop-1-enoxymethyl)thiepane 1-oxide.
What is the SMILES notation for 3-methyl-3-(2-methylprop-1-enoxymethyl)thiepane 1-oxide?
The canonical SMILES for 3-methyl-3-(2-methylprop-1-enoxymethyl)thiepane 1-oxide is CC(C)=COCC1(C)CCCCS(=O)C1.
What is the InChIKey of 3-methyl-3-(2-methylprop-1-enoxymethyl)thiepane 1-oxide?
The InChIKey is XDNNQUYFSIEPCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2S/c1-11(2)8-14-9-12(3)6-4-5-7-15(13)10-12/h8H,4-7,9-10H2,1-3H3.
What are the key properties of 3-methyl-3-(2-methylprop-1-enoxymethyl)thiepane 1-oxide?
3-methyl-3-(2-methylprop-1-enoxymethyl)thiepane 1-oxide has a molecular weight of 230.37 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-(2-methylprop-1-enoxymethyl)thiepane 1-oxide is sourced from PubChem (CID 176603423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).