2-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]thiolane 1-oxide

C12H22O2S — CID 176603365

IUPAC2-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]thiolane 1-oxide
SMILESC/C=C/OCCCC1(CC)CCCS1=O
InChIInChI=1S/C12H22O2S/c1-3-9-14-10-5-7-12(4-2)8-6-11-15(12)13/h3,9H,4-8,10-11H2,1-2H3/b9-3+
InChIKeyYAZCLTAILZYQGT-YCRREMRBSA-N
MW230.37 g/mol
LogP3.01
Rot. Bonds6

About 2-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]thiolane 1-oxide

2-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]thiolane 1-oxide (PubChem CID 176603365) has the molecular formula C12H22O2S and a molecular weight of 230.37 g/mol. Its IUPAC name is 2-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]thiolane 1-oxide.

Molecular Properties

Compound Name2-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]thiolane 1-oxide
PubChem CID176603365
Molecular FormulaC12H22O2S
Molecular Weight230.37 g/mol
Exact Mass230.13
IUPAC Name2-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]thiolane 1-oxide
SMILESC/C=C/OCCCC1(CC)CCCS1=O
InChIInChI=1S/C12H22O2S/c1-3-9-14-10-5-7-12(4-2)8-6-11-15(12)13/h3,9H,4-8,10-11H2,1-2H3/b9-3+
InChIKeyYAZCLTAILZYQGT-YCRREMRBSA-N
XLogP3.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
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-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]thiolane 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
3-ethyl-3-[3-[(E)-prop-1-enoxy]propyl]thiane 1,1-dioxide
CID 176602912
2-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]thiocane 1,1-dioxide
CID 176602991
2-Methyl-2-[2-(2-methylprop-1-enoxy)ethyl]thiane 1-oxide
CID 176603004
3-Ethyl-3-[3-(2-methylprop-1-enoxy)propyl]thiolane 1-oxide
CID 176603008
3-[3-[(E)-prop-1-enoxy]propyl]thiane 1,1-dioxide
CID 176603078
2-(3-Ethenoxypropyl)-2-ethylthiolane 1-oxide
CID 176603096
2-methyl-2-[[(E)-prop-1-enoxy]methyl]thiolane 1,1-dioxide
CID 176603136
2-[3-(2-Methylprop-1-enoxy)propyl]thiolane 1-oxide
CID 176603268
2-ethyl-2-[[(E)-prop-1-enoxy]methyl]thiane 1,1-dioxide
CID 176603372
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

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]thiolane 1-oxide?
The IUPAC name of 2-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]thiolane 1-oxide (CID 176603365) is 2-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]thiolane 1-oxide.
What is the SMILES notation for 2-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]thiolane 1-oxide?
The canonical SMILES for 2-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]thiolane 1-oxide is C/C=C/OCCCC1(CC)CCCS1=O.
What is the InChIKey of 2-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]thiolane 1-oxide?
The InChIKey is YAZCLTAILZYQGT-YCRREMRBSA-N. The full InChI is InChI=1S/C12H22O2S/c1-3-9-14-10-5-7-12(4-2)8-6-11-15(12)13/h3,9H,4-8,10-11H2,1-2H3/b9-3+.
What are the key properties of 2-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]thiolane 1-oxide?
2-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]thiolane 1-oxide has a molecular weight of 230.37 g/mol, XLogP of 3.01, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]thiolane 1-oxide is sourced from PubChem (CID 176603365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).