S-(oxolan-2-ylmethyl) prop-2-enethioate

C8H12O2S — CID 166709212

IUPACS-(oxolan-2-ylmethyl) prop-2-enethioate
SMILESC=CC(=O)SCC1CCCO1
InChIInChI=1S/C8H12O2S/c1-2-8(9)11-6-7-4-3-5-10-7/h2,7H,1,3-6H2
InChIKeyHBQWSZFRTXGYCU-UHFFFAOYSA-N
MW172.25 g/mol
LogP1.61
Rot. Bonds3

About S-(oxolan-2-ylmethyl) prop-2-enethioate

S-(oxolan-2-ylmethyl) prop-2-enethioate (PubChem CID 166709212) has the molecular formula C8H12O2S and a molecular weight of 172.25 g/mol. Its IUPAC name is S-(oxolan-2-ylmethyl) prop-2-enethioate.

Molecular Properties

Compound NameS-(oxolan-2-ylmethyl) prop-2-enethioate
PubChem CID166709212
Molecular FormulaC8H12O2S
Molecular Weight172.25 g/mol
Exact Mass172.06
IUPAC NameS-(oxolan-2-ylmethyl) prop-2-enethioate
SMILESC=CC(=O)SCC1CCCO1
InChIInChI=1S/C8H12O2S/c1-2-8(9)11-6-7-4-3-5-10-7/h2,7H,1,3-6H2
InChIKeyHBQWSZFRTXGYCU-UHFFFAOYSA-N
XLogP1.61
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.25
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-(oxolan-2-ylmethyl) prop-2-enethioate?
The IUPAC name of S-(oxolan-2-ylmethyl) prop-2-enethioate (CID 166709212) is S-(oxolan-2-ylmethyl) prop-2-enethioate.
What is the SMILES notation for S-(oxolan-2-ylmethyl) prop-2-enethioate?
The canonical SMILES for S-(oxolan-2-ylmethyl) prop-2-enethioate is C=CC(=O)SCC1CCCO1.
What is the InChIKey of S-(oxolan-2-ylmethyl) prop-2-enethioate?
The InChIKey is HBQWSZFRTXGYCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O2S/c1-2-8(9)11-6-7-4-3-5-10-7/h2,7H,1,3-6H2.
What are the key properties of S-(oxolan-2-ylmethyl) prop-2-enethioate?
S-(oxolan-2-ylmethyl) prop-2-enethioate has a molecular weight of 172.25 g/mol, XLogP of 1.61, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(oxolan-2-ylmethyl) prop-2-enethioate is sourced from PubChem (CID 166709212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).