S-butyl 7-oxabicyclo[2.2.1]hept-5-ene-2-carbothioate

C11H16O2S — CID 20649983

IUPACS-butyl 7-oxabicyclo[2.2.1]hept-5-ene-2-carbothioate
SMILESCCCCSC(=O)C1CC2C=CC1O2
InChIInChI=1S/C11H16O2S/c1-2-3-6-14-11(12)9-7-8-4-5-10(9)13-8/h4-5,8-10H,2-3,6-7H2,1H3
InChIKeyCTQBYVVKHZSEGJ-UHFFFAOYSA-N
MW212.31 g/mol
LogP2.39
Rot. Bonds4

About S-butyl 7-oxabicyclo[2.2.1]hept-5-ene-2-carbothioate

S-butyl 7-oxabicyclo[2.2.1]hept-5-ene-2-carbothioate (PubChem CID 20649983) has the molecular formula C11H16O2S and a molecular weight of 212.31 g/mol. Its IUPAC name is S-butyl 7-oxabicyclo[2.2.1]hept-5-ene-2-carbothioate.

Molecular Properties

Compound NameS-butyl 7-oxabicyclo[2.2.1]hept-5-ene-2-carbothioate
PubChem CID20649983
Molecular FormulaC11H16O2S
Molecular Weight212.31 g/mol
Exact Mass212.09
IUPAC NameS-butyl 7-oxabicyclo[2.2.1]hept-5-ene-2-carbothioate
SMILESCCCCSC(=O)C1CC2C=CC1O2
InChIInChI=1S/C11H16O2S/c1-2-3-6-14-11(12)9-7-8-4-5-10(9)13-8/h4-5,8-10H,2-3,6-7H2,1H3
InChIKeyCTQBYVVKHZSEGJ-UHFFFAOYSA-N
XLogP2.39
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.31
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-butyl 7-oxabicyclo[2.2.1]hept-5-ene-2-carbothioate?
The IUPAC name of S-butyl 7-oxabicyclo[2.2.1]hept-5-ene-2-carbothioate (CID 20649983) is S-butyl 7-oxabicyclo[2.2.1]hept-5-ene-2-carbothioate.
What is the SMILES notation for S-butyl 7-oxabicyclo[2.2.1]hept-5-ene-2-carbothioate?
The canonical SMILES for S-butyl 7-oxabicyclo[2.2.1]hept-5-ene-2-carbothioate is CCCCSC(=O)C1CC2C=CC1O2.
What is the InChIKey of S-butyl 7-oxabicyclo[2.2.1]hept-5-ene-2-carbothioate?
The InChIKey is CTQBYVVKHZSEGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2S/c1-2-3-6-14-11(12)9-7-8-4-5-10(9)13-8/h4-5,8-10H,2-3,6-7H2,1H3.
What are the key properties of S-butyl 7-oxabicyclo[2.2.1]hept-5-ene-2-carbothioate?
S-butyl 7-oxabicyclo[2.2.1]hept-5-ene-2-carbothioate has a molecular weight of 212.31 g/mol, XLogP of 2.39, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-butyl 7-oxabicyclo[2.2.1]hept-5-ene-2-carbothioate is sourced from PubChem (CID 20649983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).