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

C13H24O2S — CID 176603674

IUPAC2-[3-[(E)-prop-1-enoxy]propyl]thiocane 1-oxide
SMILESC/C=C/OCCCC1CCCCCCS1=O
InChIInChI=1S/C13H24O2S/c1-2-10-15-11-7-9-13-8-5-3-4-6-12-16(13)14/h2,10,13H,3-9,11-12H2,1H3/b10-2+
InChIKeyRELXADCJEHEPRT-WTDSWWLTSA-N
MW244.40 g/mol
LogP3.40
Rot. Bonds5

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

2-[3-[(E)-prop-1-enoxy]propyl]thiocane 1-oxide (PubChem CID 176603674) has the molecular formula C13H24O2S and a molecular weight of 244.40 g/mol. Its IUPAC name is 2-[3-[(E)-prop-1-enoxy]propyl]thiocane 1-oxide.

Molecular Properties

Compound Name2-[3-[(E)-prop-1-enoxy]propyl]thiocane 1-oxide
PubChem CID176603674
Molecular FormulaC13H24O2S
Molecular Weight244.40 g/mol
Exact Mass244.15
IUPAC Name2-[3-[(E)-prop-1-enoxy]propyl]thiocane 1-oxide
SMILESC/C=C/OCCCC1CCCCCCS1=O
InChIInChI=1S/C13H24O2S/c1-2-10-15-11-7-9-13-8-5-3-4-6-12-16(13)14/h2,10,13H,3-9,11-12H2,1H3/b10-2+
InChIKeyRELXADCJEHEPRT-WTDSWWLTSA-N
XLogP3.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.40
LogP ≤ 53.40
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

2-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]thiocane 1,1-dioxide
CID 176602991
2-(Ethenoxymethyl)thiocane 1-oxide
CID 176603086
2-[3-[(E)-prop-1-enoxy]propyl]thiane 1-oxide
CID 176603270
2-(2-Methylprop-1-enoxymethyl)thiocane 1,1-dioxide
CID 176603393
2-[2-[(E)-prop-1-enoxy]ethyl]thiolane 1-oxide
CID 176603489
2-Methyl-2-(2-methylprop-1-enoxymethyl)thiocane 1-oxide
CID 176603544
2-ethyl-2-[[(E)-prop-1-enoxy]methyl]thiocane 1,1-dioxide
CID 176603630
2-(3-Ethenoxypropyl)thiocane 1-oxide
CID 176603657
2-[3-[(E)-prop-1-enoxy]propyl]thiocane
CID 176603688
2-(2-Methylprop-1-enoxymethyl)thiocane 1-oxide
CID 176603735
2-(Ethenoxymethyl)thiocane 1,1-dioxide
CID 176603810
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]thiocane 1-oxide?
The IUPAC name of 2-[3-[(E)-prop-1-enoxy]propyl]thiocane 1-oxide (CID 176603674) is 2-[3-[(E)-prop-1-enoxy]propyl]thiocane 1-oxide.
What is the SMILES notation for 2-[3-[(E)-prop-1-enoxy]propyl]thiocane 1-oxide?
The canonical SMILES for 2-[3-[(E)-prop-1-enoxy]propyl]thiocane 1-oxide is C/C=C/OCCCC1CCCCCCS1=O.
What is the InChIKey of 2-[3-[(E)-prop-1-enoxy]propyl]thiocane 1-oxide?
The InChIKey is RELXADCJEHEPRT-WTDSWWLTSA-N. The full InChI is InChI=1S/C13H24O2S/c1-2-10-15-11-7-9-13-8-5-3-4-6-12-16(13)14/h2,10,13H,3-9,11-12H2,1H3/b10-2+.
What are the key properties of 2-[3-[(E)-prop-1-enoxy]propyl]thiocane 1-oxide?
2-[3-[(E)-prop-1-enoxy]propyl]thiocane 1-oxide has a molecular weight of 244.40 g/mol, XLogP of 3.40, 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]thiocane 1-oxide is sourced from PubChem (CID 176603674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).