4-[3-[(E)-prop-1-enoxy]propyl]thiane 1-oxide

C11H20O2S — CID 176603971

IUPAC4-[3-[(E)-prop-1-enoxy]propyl]thiane 1-oxide
SMILESC/C=C/OCCCC1CCS(=O)CC1
InChIInChI=1S/C11H20O2S/c1-2-7-13-8-3-4-11-5-9-14(12)10-6-11/h2,7,11H,3-6,8-10H2,1H3/b7-2+
InChIKeyLSWDEVZTSYCIAB-FARCUNLSSA-N
MW216.35 g/mol
LogP2.48
Rot. Bonds5

About 4-[3-[(E)-prop-1-enoxy]propyl]thiane 1-oxide

4-[3-[(E)-prop-1-enoxy]propyl]thiane 1-oxide (PubChem CID 176603971) has the molecular formula C11H20O2S and a molecular weight of 216.35 g/mol. Its IUPAC name is 4-[3-[(E)-prop-1-enoxy]propyl]thiane 1-oxide.

Molecular Properties

Compound Name4-[3-[(E)-prop-1-enoxy]propyl]thiane 1-oxide
PubChem CID176603971
Molecular FormulaC11H20O2S
Molecular Weight216.35 g/mol
Exact Mass216.12
IUPAC Name4-[3-[(E)-prop-1-enoxy]propyl]thiane 1-oxide
SMILESC/C=C/OCCCC1CCS(=O)CC1
InChIInChI=1S/C11H20O2S/c1-2-7-13-8-3-4-11-5-9-14(12)10-6-11/h2,7,11H,3-6,8-10H2,1H3/b7-2+
InChIKeyLSWDEVZTSYCIAB-FARCUNLSSA-N
XLogP2.48
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 ≤ 52.48
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'}

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Related Compounds

3-ethyl-3-[3-[(E)-prop-1-enoxy]propyl]thiane 1,1-dioxide
CID 176602912
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
4-Ethyl-4-[3-(2-methylprop-1-enoxy)propyl]thiane 1-oxide
CID 176603005
3-[[(E)-prop-1-enoxy]methyl]thiane
CID 176603022
3-[2-(2-Methylprop-1-enoxy)ethyl]thiane 1-oxide
CID 176603043
3-[3-[(E)-prop-1-enoxy]propyl]thiane 1,1-dioxide
CID 176603078
3-[1-[(E)-prop-1-enoxy]ethyl]thiane 1,1-dioxide
CID 176603083
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
4-[3-[(E)-prop-1-enoxy]propyl]thiane 1,1-dioxide
CID 176603206
3-[2-(2-Methylprop-1-enoxy)ethyl]thiane
CID 176603227

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(E)-prop-1-enoxy]propyl]thiane 1-oxide?
The IUPAC name of 4-[3-[(E)-prop-1-enoxy]propyl]thiane 1-oxide (CID 176603971) is 4-[3-[(E)-prop-1-enoxy]propyl]thiane 1-oxide.
What is the SMILES notation for 4-[3-[(E)-prop-1-enoxy]propyl]thiane 1-oxide?
The canonical SMILES for 4-[3-[(E)-prop-1-enoxy]propyl]thiane 1-oxide is C/C=C/OCCCC1CCS(=O)CC1.
What is the InChIKey of 4-[3-[(E)-prop-1-enoxy]propyl]thiane 1-oxide?
The InChIKey is LSWDEVZTSYCIAB-FARCUNLSSA-N. The full InChI is InChI=1S/C11H20O2S/c1-2-7-13-8-3-4-11-5-9-14(12)10-6-11/h2,7,11H,3-6,8-10H2,1H3/b7-2+.
What are the key properties of 4-[3-[(E)-prop-1-enoxy]propyl]thiane 1-oxide?
4-[3-[(E)-prop-1-enoxy]propyl]thiane 1-oxide has a molecular weight of 216.35 g/mol, XLogP of 2.48, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(E)-prop-1-enoxy]propyl]thiane 1-oxide is sourced from PubChem (CID 176603971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).