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

C11H20O2S — CID 176603270

IUPAC2-[3-[(E)-prop-1-enoxy]propyl]thiane 1-oxide
SMILESC/C=C/OCCCC1CCCCS1=O
InChIInChI=1S/C11H20O2S/c1-2-8-13-9-5-7-11-6-3-4-10-14(11)12/h2,8,11H,3-7,9-10H2,1H3/b8-2+
InChIKeyFAGNHTKYMJFAQJ-KRXBUXKQSA-N
MW216.35 g/mol
LogP2.62
Rot. Bonds5

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

2-[3-[(E)-prop-1-enoxy]propyl]thiane 1-oxide (PubChem CID 176603270) has the molecular formula C11H20O2S and a molecular weight of 216.35 g/mol. Its IUPAC name is 2-[3-[(E)-prop-1-enoxy]propyl]thiane 1-oxide.

Molecular Properties

Compound Name2-[3-[(E)-prop-1-enoxy]propyl]thiane 1-oxide
PubChem CID176603270
Molecular FormulaC11H20O2S
Molecular Weight216.35 g/mol
Exact Mass216.12
IUPAC Name2-[3-[(E)-prop-1-enoxy]propyl]thiane 1-oxide
SMILESC/C=C/OCCCC1CCCCS1=O
InChIInChI=1S/C11H20O2S/c1-2-8-13-9-5-7-11-6-3-4-10-14(11)12/h2,8,11H,3-7,9-10H2,1H3/b8-2+
InChIKeyFAGNHTKYMJFAQJ-KRXBUXKQSA-N
XLogP2.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.35
LogP ≤ 52.62
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-[(E)-prop-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

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
2-[[(E)-prop-1-enoxy]methyl]thiane
CID 176603141
2-ethyl-2-[[(E)-prop-1-enoxy]methyl]thiane 1,1-dioxide
CID 176603372
2-(3-Ethenoxypropyl)thiane 1-oxide
CID 176603382
2-[2-[(E)-prop-1-enoxy]ethyl]thiolane 1-oxide
CID 176603489
2-[1-[(E)-prop-1-enoxy]ethyl]thiane 1-oxide
CID 176603666
2-[3-[(E)-prop-1-enoxy]propyl]thiocane 1-oxide
CID 176603674
2-methyl-2-[2-[(E)-prop-1-enoxy]ethyl]thiane 1,1-dioxide
CID 176603764
2-[3-(2-Methylprop-1-enoxy)propyl]thiane 1,1-dioxide
CID 176603897
2-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]thiane 1-oxide
CID 176603989

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(E)-prop-1-enoxy]propyl]thiane 1-oxide?
The IUPAC name of 2-[3-[(E)-prop-1-enoxy]propyl]thiane 1-oxide (CID 176603270) is 2-[3-[(E)-prop-1-enoxy]propyl]thiane 1-oxide.
What is the SMILES notation for 2-[3-[(E)-prop-1-enoxy]propyl]thiane 1-oxide?
The canonical SMILES for 2-[3-[(E)-prop-1-enoxy]propyl]thiane 1-oxide is C/C=C/OCCCC1CCCCS1=O.
What is the InChIKey of 2-[3-[(E)-prop-1-enoxy]propyl]thiane 1-oxide?
The InChIKey is FAGNHTKYMJFAQJ-KRXBUXKQSA-N. The full InChI is InChI=1S/C11H20O2S/c1-2-8-13-9-5-7-11-6-3-4-10-14(11)12/h2,8,11H,3-7,9-10H2,1H3/b8-2+.
What are the key properties of 2-[3-[(E)-prop-1-enoxy]propyl]thiane 1-oxide?
2-[3-[(E)-prop-1-enoxy]propyl]thiane 1-oxide has a molecular weight of 216.35 g/mol, XLogP of 2.62, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(E)-prop-1-enoxy]propyl]thiane 1-oxide is sourced from PubChem (CID 176603270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).