2-(3-ethenoxypropyl)thiocane 1-oxide

C12H22O2S — CID 176603657

IUPAC2-(3-ethenoxypropyl)thiocane 1-oxide
SMILESC=COCCCC1CCCCCCS1=O
InChIInChI=1S/C12H22O2S/c1-2-14-10-7-9-12-8-5-3-4-6-11-15(12)13/h2,12H,1,3-11H2
InChIKeyJIKGBDAWYFCIHA-UHFFFAOYSA-N
MW230.37 g/mol
LogP3.01
Rot. Bonds5

About 2-(3-ethenoxypropyl)thiocane 1-oxide

2-(3-ethenoxypropyl)thiocane 1-oxide (PubChem CID 176603657) has the molecular formula C12H22O2S and a molecular weight of 230.37 g/mol. Its IUPAC name is 2-(3-ethenoxypropyl)thiocane 1-oxide.

Molecular Properties

Compound Name2-(3-ethenoxypropyl)thiocane 1-oxide
PubChem CID176603657
Molecular FormulaC12H22O2S
Molecular Weight230.37 g/mol
Exact Mass230.13
IUPAC Name2-(3-ethenoxypropyl)thiocane 1-oxide
SMILESC=COCCCC1CCCCCCS1=O
InChIInChI=1S/C12H22O2S/c1-2-14-10-7-9-12-8-5-3-4-6-11-15(12)13/h2,12H,1,3-11H2
InChIKeyJIKGBDAWYFCIHA-UHFFFAOYSA-N
XLogP3.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
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'}

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Related Compounds

2-(Ethenoxymethyl)-2-ethylthiocane 1-oxide
CID 176603011
2-(Ethenoxymethyl)thiocane 1-oxide
CID 176603086
2-(3-Ethenoxypropyl)thiane 1,1-dioxide
CID 176603087
2-(Ethenoxymethyl)-2-methylthiocane 1-oxide
CID 176603149
2-(3-Ethenoxypropyl)thiocane
CID 176603230
2-(3-Ethenoxypropyl)thiane 1-oxide
CID 176603382
2-[3-[(E)-prop-1-enoxy]propyl]thiocane 1-oxide
CID 176603674
2-(2-Methylprop-1-enoxymethyl)thiocane 1-oxide
CID 176603735
2-(3-Ethenoxypropyl)-2-ethylthiocane 1-oxide
CID 176603771
2-(Ethenoxymethyl)thiocane 1,1-dioxide
CID 176603810
2-(Ethenoxymethyl)-2-methylthiocane 1,1-dioxide
CID 176603919
2-(3-Ethenoxypropyl)thiolane 1-oxide
CID 176604127

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethenoxypropyl)thiocane 1-oxide?
The IUPAC name of 2-(3-ethenoxypropyl)thiocane 1-oxide (CID 176603657) is 2-(3-ethenoxypropyl)thiocane 1-oxide.
What is the SMILES notation for 2-(3-ethenoxypropyl)thiocane 1-oxide?
The canonical SMILES for 2-(3-ethenoxypropyl)thiocane 1-oxide is C=COCCCC1CCCCCCS1=O.
What is the InChIKey of 2-(3-ethenoxypropyl)thiocane 1-oxide?
The InChIKey is JIKGBDAWYFCIHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2S/c1-2-14-10-7-9-12-8-5-3-4-6-11-15(12)13/h2,12H,1,3-11H2.
What are the key properties of 2-(3-ethenoxypropyl)thiocane 1-oxide?
2-(3-ethenoxypropyl)thiocane 1-oxide has a molecular weight of 230.37 g/mol, XLogP of 3.01, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethenoxypropyl)thiocane 1-oxide is sourced from PubChem (CID 176603657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).