3-[3-(2-methylprop-1-enoxy)propyl]thiepane 1-oxide

C13H24O2S — CID 176603209

IUPAC3-[3-(2-methylprop-1-enoxy)propyl]thiepane 1-oxide
SMILESCC(C)=COCCCC1CCCCS(=O)C1
InChIInChI=1S/C13H24O2S/c1-12(2)10-15-8-5-7-13-6-3-4-9-16(14)11-13/h10,13H,3-9,11H2,1-2H3
InChIKeyJUNHBMKECFGHRP-UHFFFAOYSA-N
MW244.40 g/mol
LogP3.26
Rot. Bonds5

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

3-[3-(2-methylprop-1-enoxy)propyl]thiepane 1-oxide (PubChem CID 176603209) has the molecular formula C13H24O2S and a molecular weight of 244.40 g/mol. Its IUPAC name is 3-[3-(2-methylprop-1-enoxy)propyl]thiepane 1-oxide.

Molecular Properties

Compound Name3-[3-(2-methylprop-1-enoxy)propyl]thiepane 1-oxide
PubChem CID176603209
Molecular FormulaC13H24O2S
Molecular Weight244.40 g/mol
Exact Mass244.15
IUPAC Name3-[3-(2-methylprop-1-enoxy)propyl]thiepane 1-oxide
SMILESCC(C)=COCCCC1CCCCS(=O)C1
InChIInChI=1S/C13H24O2S/c1-12(2)10-15-8-5-7-13-6-3-4-9-16(14)11-13/h10,13H,3-9,11H2,1-2H3
InChIKeyJUNHBMKECFGHRP-UHFFFAOYSA-N
XLogP3.26
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.40
LogP ≤ 53.26
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'}

Analyze 3-[3-(2-methylprop-1-enoxy)propyl]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-Ethyl-2-[3-(2-methylprop-1-enoxy)propyl]thiolane 1,1-dioxide
CID 176602909
2-(Cyclopentylidenemethoxymethyl)-2-ethylthiepane 1,1-dioxide
CID 176602952
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
3-[2-(2-Methylprop-1-enoxy)ethyl]thiane 1-oxide
CID 176603043
3-[3-(Cyclopentylidenemethoxy)propyl]thiepane 1,1-dioxide
CID 176603080
3-[2-(2-Methylprop-1-enoxy)ethyl]thiepane
CID 176603106
2-Ethyl-2-[3-(2-methylprop-1-enoxy)propyl]thiocane 1-oxide
CID 176603128
2-(Cyclohexylidenemethoxymethyl)-2-ethylthiepane 1-oxide
CID 176603140
2-(2-Ethenoxyethyl)-2-methylthiepane 1-oxide
CID 176603186
3-[2-(2-Methylprop-1-enoxy)ethyl]thiocane 1,1-dioxide
CID 176603320
2-(2-Methylprop-1-enoxymethyl)thiepane 1-oxide
CID 176603381

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-methylprop-1-enoxy)propyl]thiepane 1-oxide?
The IUPAC name of 3-[3-(2-methylprop-1-enoxy)propyl]thiepane 1-oxide (CID 176603209) is 3-[3-(2-methylprop-1-enoxy)propyl]thiepane 1-oxide.
What is the SMILES notation for 3-[3-(2-methylprop-1-enoxy)propyl]thiepane 1-oxide?
The canonical SMILES for 3-[3-(2-methylprop-1-enoxy)propyl]thiepane 1-oxide is CC(C)=COCCCC1CCCCS(=O)C1.
What is the InChIKey of 3-[3-(2-methylprop-1-enoxy)propyl]thiepane 1-oxide?
The InChIKey is JUNHBMKECFGHRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O2S/c1-12(2)10-15-8-5-7-13-6-3-4-9-16(14)11-13/h10,13H,3-9,11H2,1-2H3.
What are the key properties of 3-[3-(2-methylprop-1-enoxy)propyl]thiepane 1-oxide?
3-[3-(2-methylprop-1-enoxy)propyl]thiepane 1-oxide has a molecular weight of 244.40 g/mol, XLogP of 3.26, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-methylprop-1-enoxy)propyl]thiepane 1-oxide is sourced from PubChem (CID 176603209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).