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

C13H24OS — CID 176603688

IUPAC2-[3-[(E)-prop-1-enoxy]propyl]thiocane
SMILESC/C=C/OCCCC1CCCCCCS1
InChIInChI=1S/C13H24OS/c1-2-10-14-11-7-9-13-8-5-3-4-6-12-15-13/h2,10,13H,3-9,11-12H2,1H3/b10-2+
InChIKeyKISJAMZFLZITCR-WTDSWWLTSA-N
MW228.40 g/mol
LogP4.38
Rot. Bonds5

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

2-[3-[(E)-prop-1-enoxy]propyl]thiocane (PubChem CID 176603688) has the molecular formula C13H24OS and a molecular weight of 228.40 g/mol. Its IUPAC name is 2-[3-[(E)-prop-1-enoxy]propyl]thiocane.

Molecular Properties

Compound Name2-[3-[(E)-prop-1-enoxy]propyl]thiocane
PubChem CID176603688
Molecular FormulaC13H24OS
Molecular Weight228.40 g/mol
Exact Mass228.15
IUPAC Name2-[3-[(E)-prop-1-enoxy]propyl]thiocane
SMILESC/C=C/OCCCC1CCCCCCS1
InChIInChI=1S/C13H24OS/c1-2-10-14-11-7-9-13-8-5-3-4-6-12-15-13/h2,10,13H,3-9,11-12H2,1H3/b10-2+
InChIKeyKISJAMZFLZITCR-WTDSWWLTSA-N
XLogP4.38
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.40
LogP ≤ 54.38
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
CID 176603030
2-(3-Ethenoxypropyl)thiocane
CID 176603230
2-[3-[(E)-prop-1-enoxy]propyl]thiolane
CID 176603325
2-methyl-2-[[(E)-prop-1-enoxy]methyl]thiocane
CID 176603401
2-[3-(2-Methylprop-1-enoxy)propyl]thiocane
CID 176603409
2-[3-[(E)-prop-1-enoxy]propyl]thiocane 1-oxide
CID 176603674
2-(2-Methylprop-1-enoxymethyl)thiocane
CID 176603966
2-[[(E)-prop-1-enoxy]methyl]thiepane
CID 176604060
2-[3-[(E)-prop-1-enoxy]propyl]thiane
CID 176604162
2-[[(E)-prop-1-enoxy]methyl]thiocane
CID 176604275
2-(Ethenoxymethyl)thiocane
CID 176604421
2-[[(E)-prop-1-enoxy]methyl]thiocane 1,1-dioxide
CID 176604426

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(E)-prop-1-enoxy]propyl]thiocane?
The IUPAC name of 2-[3-[(E)-prop-1-enoxy]propyl]thiocane (CID 176603688) is 2-[3-[(E)-prop-1-enoxy]propyl]thiocane.
What is the SMILES notation for 2-[3-[(E)-prop-1-enoxy]propyl]thiocane?
The canonical SMILES for 2-[3-[(E)-prop-1-enoxy]propyl]thiocane is C/C=C/OCCCC1CCCCCCS1.
What is the InChIKey of 2-[3-[(E)-prop-1-enoxy]propyl]thiocane?
The InChIKey is KISJAMZFLZITCR-WTDSWWLTSA-N. The full InChI is InChI=1S/C13H24OS/c1-2-10-14-11-7-9-13-8-5-3-4-6-12-15-13/h2,10,13H,3-9,11-12H2,1H3/b10-2+.
What are the key properties of 2-[3-[(E)-prop-1-enoxy]propyl]thiocane?
2-[3-[(E)-prop-1-enoxy]propyl]thiocane has a molecular weight of 228.40 g/mol, XLogP of 4.38, 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 is sourced from PubChem (CID 176603688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).