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

C12H22O2S — CID 176604977

IUPAC2-[3-(2-methylprop-1-enoxy)propyl]thiane 1-oxide
SMILESCC(C)=COCCCC1CCCCS1=O
InChIInChI=1S/C12H22O2S/c1-11(2)10-14-8-5-7-12-6-3-4-9-15(12)13/h10,12H,3-9H2,1-2H3
InChIKeyOUFBNLUJOMVHJP-UHFFFAOYSA-N
MW230.37 g/mol
LogP3.01
Rot. Bonds5

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

2-[3-(2-methylprop-1-enoxy)propyl]thiane 1-oxide (PubChem CID 176604977) has the molecular formula C12H22O2S and a molecular weight of 230.37 g/mol. Its IUPAC name is 2-[3-(2-methylprop-1-enoxy)propyl]thiane 1-oxide.

Molecular Properties

Compound Name2-[3-(2-methylprop-1-enoxy)propyl]thiane 1-oxide
PubChem CID176604977
Molecular FormulaC12H22O2S
Molecular Weight230.37 g/mol
Exact Mass230.13
IUPAC Name2-[3-(2-methylprop-1-enoxy)propyl]thiane 1-oxide
SMILESCC(C)=COCCCC1CCCCS1=O
InChIInChI=1S/C12H22O2S/c1-11(2)10-14-8-5-7-12-6-3-4-9-15(12)13/h10,12H,3-9H2,1-2H3
InChIKeyOUFBNLUJOMVHJP-UHFFFAOYSA-N
XLogP3.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.37
LogP ≤ 53.01
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 2-[3-(2-methylprop-1-enoxy)propyl]thiane 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-[3-[(Z)-2-phenylprop-1-enoxy]propyl]thiocane 1-oxide
CID 176603526
2-octylthiolane 1-oxide
CID 10330942
2-[[(E)-prop-1-enoxy]methyl]thiolane 1-oxide
CID 176604051
trimethyl-[3-(2-methylprop-1-enoxy)propyl]azanium chloride
CID 172695546
3-[3-(cyclopentylidenemethoxy)propyl]thiepane 1-oxide
CID 176604582
(1S,2R)-2-methylthiane 1-oxide
CID 134927522
2-(2-methylprop-1-enoxy)ethanesulfonic acid
CID 150211651
(Z)-2-[4-(2-methylprop-1-enoxy)butyl]but-2-enedioic acid
CID 151352545
2-(2-methylprop-1-enoxymethyl)thiolane 1,1-dioxide
CID 176603340
1-O-methyl 4-O-[2-(1-oxothiocan-3-yl)ethyl] but-2-enedioate
CID 123197729
2-[2-(2-methylprop-1-enoxy)ethyl]-1,4-dioxane
CID 176604346
4-[3-(cyclohexylidenemethoxy)propyl]thiane 1-oxide
CID 176603867

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-methylprop-1-enoxy)propyl]thiane 1-oxide?
The IUPAC name of 2-[3-(2-methylprop-1-enoxy)propyl]thiane 1-oxide (CID 176604977) is 2-[3-(2-methylprop-1-enoxy)propyl]thiane 1-oxide.
What is the SMILES notation for 2-[3-(2-methylprop-1-enoxy)propyl]thiane 1-oxide?
The canonical SMILES for 2-[3-(2-methylprop-1-enoxy)propyl]thiane 1-oxide is CC(C)=COCCCC1CCCCS1=O.
What is the InChIKey of 2-[3-(2-methylprop-1-enoxy)propyl]thiane 1-oxide?
The InChIKey is OUFBNLUJOMVHJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2S/c1-11(2)10-14-8-5-7-12-6-3-4-9-15(12)13/h10,12H,3-9H2,1-2H3.
What are the key properties of 2-[3-(2-methylprop-1-enoxy)propyl]thiane 1-oxide?
2-[3-(2-methylprop-1-enoxy)propyl]thiane 1-oxide has a molecular weight of 230.37 g/mol, XLogP of 3.01, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-methylprop-1-enoxy)propyl]thiane 1-oxide is sourced from PubChem (CID 176604977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).