butyl 7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylate

C11H16O2S — CID 139998480

IUPACbutyl 7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCCCOC(=O)C1CC2C=CC1S2
InChIInChI=1S/C11H16O2S/c1-2-3-6-13-11(12)9-7-8-4-5-10(9)14-8/h4-5,8-10H,2-3,6-7H2,1H3
InChIKeyXVTAQELUFDUAFG-UHFFFAOYSA-N
MW212.31 g/mol
LogP2.39
Rot. Bonds4

About butyl 7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylate

butyl 7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 139998480) has the molecular formula C11H16O2S and a molecular weight of 212.31 g/mol. Its IUPAC name is butyl 7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Namebutyl 7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID139998480
Molecular FormulaC11H16O2S
Molecular Weight212.31 g/mol
Exact Mass212.09
IUPAC Namebutyl 7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCCCOC(=O)C1CC2C=CC1S2
InChIInChI=1S/C11H16O2S/c1-2-3-6-13-11(12)9-7-8-4-5-10(9)14-8/h4-5,8-10H,2-3,6-7H2,1H3
InChIKeyXVTAQELUFDUAFG-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'}

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Frequently Asked Questions

What is the IUPAC name of butyl 7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of butyl 7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 139998480) is butyl 7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for butyl 7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for butyl 7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylate is CCCCOC(=O)C1CC2C=CC1S2.
What is the InChIKey of butyl 7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is XVTAQELUFDUAFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2S/c1-2-3-6-13-11(12)9-7-8-4-5-10(9)14-8/h4-5,8-10H,2-3,6-7H2,1H3.
What are the key properties of butyl 7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylate?
butyl 7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylate 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 butyl 7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 139998480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).