3-(3-ethenoxypropyl)thiolane

C9H16OS — CID 176604895

IUPAC3-(3-ethenoxypropyl)thiolane
SMILESC=COCCCC1CCSC1
InChIInChI=1S/C9H16OS/c1-2-10-6-3-4-9-5-7-11-8-9/h2,9H,1,3-8H2
InChIKeyPMYDABVQFNCZLE-UHFFFAOYSA-N
MW172.29 g/mol
LogP2.68
Rot. Bonds5

About 3-(3-ethenoxypropyl)thiolane

3-(3-ethenoxypropyl)thiolane (PubChem CID 176604895) has the molecular formula C9H16OS and a molecular weight of 172.29 g/mol. Its IUPAC name is 3-(3-ethenoxypropyl)thiolane.

Molecular Properties

Compound Name3-(3-ethenoxypropyl)thiolane
PubChem CID176604895
Molecular FormulaC9H16OS
Molecular Weight172.29 g/mol
Exact Mass172.09
IUPAC Name3-(3-ethenoxypropyl)thiolane
SMILESC=COCCCC1CCSC1
InChIInChI=1S/C9H16OS/c1-2-10-6-3-4-9-5-7-11-8-9/h2,9H,1,3-8H2
InChIKeyPMYDABVQFNCZLE-UHFFFAOYSA-N
XLogP2.68
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.29
LogP ≤ 52.68
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-Cyclopentyl-1,3-oxathiole
CID 173170521
2-(2-Ethenoxyethyl)-2-methylthiolane
CID 176603234
3-(3-Ethenoxypropyl)thiolane 1-oxide
CID 176603290
2-(Ethenoxymethyl)-2-ethylthiolane
CID 176603785
3-(2-Ethenoxyethyl)thiolane
CID 176604092
2-(3-Ethenoxypropyl)-2-ethylthiolane
CID 176604161
2-(2-Ethenoxyethyl)thiolane
CID 176604303
2-(2-Ethenoxyethyl)-2-methylthiolane 1-oxide
CID 176604417
4-(3-Ethenoxypropyl)thiane
CID 176604655
3-(2-Ethenoxyethyl)thiepane
CID 176604827
3-(3-Ethenoxypropyl)thiolane 1,1-dioxide
CID 176604851
3-(3-Ethenoxypropyl)-3-ethylthiolane
CID 176604979

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethenoxypropyl)thiolane?
The IUPAC name of 3-(3-ethenoxypropyl)thiolane (CID 176604895) is 3-(3-ethenoxypropyl)thiolane.
What is the SMILES notation for 3-(3-ethenoxypropyl)thiolane?
The canonical SMILES for 3-(3-ethenoxypropyl)thiolane is C=COCCCC1CCSC1.
What is the InChIKey of 3-(3-ethenoxypropyl)thiolane?
The InChIKey is PMYDABVQFNCZLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16OS/c1-2-10-6-3-4-9-5-7-11-8-9/h2,9H,1,3-8H2.
What are the key properties of 3-(3-ethenoxypropyl)thiolane?
3-(3-ethenoxypropyl)thiolane has a molecular weight of 172.29 g/mol, XLogP of 2.68, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethenoxypropyl)thiolane is sourced from PubChem (CID 176604895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).