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

C12H22O3S — CID 176603897

IUPAC2-[3-(2-methylprop-1-enoxy)propyl]thiane 1,1-dioxide
SMILESCC(C)=COCCCC1CCCCS1(=O)=O
InChIInChI=1S/C12H22O3S/c1-11(2)10-15-8-5-7-12-6-3-4-9-16(12,13)14/h10,12H,3-9H2,1-2H3
InChIKeyYTSQOUJDZFZSOO-UHFFFAOYSA-N
MW246.37 g/mol
LogP2.67
Rot. Bonds5

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

2-[3-(2-methylprop-1-enoxy)propyl]thiane 1,1-dioxide (PubChem CID 176603897) has the molecular formula C12H22O3S and a molecular weight of 246.37 g/mol. Its IUPAC name is 2-[3-(2-methylprop-1-enoxy)propyl]thiane 1,1-dioxide.

Molecular Properties

Compound Name2-[3-(2-methylprop-1-enoxy)propyl]thiane 1,1-dioxide
PubChem CID176603897
Molecular FormulaC12H22O3S
Molecular Weight246.37 g/mol
Exact Mass246.13
IUPAC Name2-[3-(2-methylprop-1-enoxy)propyl]thiane 1,1-dioxide
SMILESCC(C)=COCCCC1CCCCS1(=O)=O
InChIInChI=1S/C12H22O3S/c1-11(2)10-15-8-5-7-12-6-3-4-9-16(12,13)14/h10,12H,3-9H2,1-2H3
InChIKeyYTSQOUJDZFZSOO-UHFFFAOYSA-N
XLogP2.67
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.37
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1,1-dioxide 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-(2-Methylprop-2-enylsulfonyl)propyl]oxane
CID 167040693
2-Ethyl-2-[3-(2-methylprop-1-enoxy)propyl]thiolane 1,1-dioxide
CID 176602909
2-Methyl-2-(2-methylprop-1-enoxymethyl)thiane 1-oxide
CID 176602999
2-Methyl-2-[2-(2-methylprop-1-enoxy)ethyl]thiane 1-oxide
CID 176603004
3-[3-[(E)-prop-1-enoxy]propyl]thiane 1,1-dioxide
CID 176603078
2-(3-Ethenoxypropyl)thiane 1,1-dioxide
CID 176603087
2-[[(E)-prop-1-enoxy]methyl]thiane 1,1-dioxide
CID 176603109
3-[2-(2-Methylprop-1-enoxy)ethyl]thiane 1,1-dioxide
CID 176603119
2-[1-(2-Methylprop-1-enoxy)ethyl]thiane 1-oxide
CID 176603147
2-[3-(2-Methylprop-1-enoxy)propyl]thiane
CID 176603200
2-[3-(2-Methylprop-1-enoxy)propyl]thiolane 1-oxide
CID 176603268
2-[3-[(E)-prop-1-enoxy]propyl]thiane 1-oxide
CID 176603270

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-methylprop-1-enoxy)propyl]thiane 1,1-dioxide?
The IUPAC name of 2-[3-(2-methylprop-1-enoxy)propyl]thiane 1,1-dioxide (CID 176603897) is 2-[3-(2-methylprop-1-enoxy)propyl]thiane 1,1-dioxide.
What is the SMILES notation for 2-[3-(2-methylprop-1-enoxy)propyl]thiane 1,1-dioxide?
The canonical SMILES for 2-[3-(2-methylprop-1-enoxy)propyl]thiane 1,1-dioxide is CC(C)=COCCCC1CCCCS1(=O)=O.
What is the InChIKey of 2-[3-(2-methylprop-1-enoxy)propyl]thiane 1,1-dioxide?
The InChIKey is YTSQOUJDZFZSOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3S/c1-11(2)10-15-8-5-7-12-6-3-4-9-16(12,13)14/h10,12H,3-9H2,1-2H3.
What are the key properties of 2-[3-(2-methylprop-1-enoxy)propyl]thiane 1,1-dioxide?
2-[3-(2-methylprop-1-enoxy)propyl]thiane 1,1-dioxide has a molecular weight of 246.37 g/mol, XLogP of 2.67, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-methylprop-1-enoxy)propyl]thiane 1,1-dioxide is sourced from PubChem (CID 176603897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).