2-(7-thiabicyclo[2.2.1]hept-5-en-2-yl)propan-2-yl 2-methylpropanoate

C13H20O2S — CID 156682382

IUPAC2-(7-thiabicyclo[2.2.1]hept-5-en-2-yl)propan-2-yl 2-methylpropanoate
SMILESCC(C)C(=O)OC(C)(C)C1CC2C=CC1S2
InChIInChI=1S/C13H20O2S/c1-8(2)12(14)15-13(3,4)10-7-9-5-6-11(10)16-9/h5-6,8-11H,7H2,1-4H3
InChIKeyUWTFUQSMMFSDTG-UHFFFAOYSA-N
MW240.37 g/mol
LogP3.02
Rot. Bonds3

About 2-(7-thiabicyclo[2.2.1]hept-5-en-2-yl)propan-2-yl 2-methylpropanoate

2-(7-thiabicyclo[2.2.1]hept-5-en-2-yl)propan-2-yl 2-methylpropanoate (PubChem CID 156682382) has the molecular formula C13H20O2S and a molecular weight of 240.37 g/mol. Its IUPAC name is 2-(7-thiabicyclo[2.2.1]hept-5-en-2-yl)propan-2-yl 2-methylpropanoate.

Molecular Properties

Compound Name2-(7-thiabicyclo[2.2.1]hept-5-en-2-yl)propan-2-yl 2-methylpropanoate
PubChem CID156682382
Molecular FormulaC13H20O2S
Molecular Weight240.37 g/mol
Exact Mass240.12
IUPAC Name2-(7-thiabicyclo[2.2.1]hept-5-en-2-yl)propan-2-yl 2-methylpropanoate
SMILESCC(C)C(=O)OC(C)(C)C1CC2C=CC1S2
InChIInChI=1S/C13H20O2S/c1-8(2)12(14)15-13(3,4)10-7-9-5-6-11(10)16-9/h5-6,8-11H,7H2,1-4H3
InChIKeyUWTFUQSMMFSDTG-UHFFFAOYSA-N
XLogP3.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.37
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(7-thiabicyclo[2.2.1]hept-5-en-2-yl)propan-2-yl 2-methylpropanoate?
The IUPAC name of 2-(7-thiabicyclo[2.2.1]hept-5-en-2-yl)propan-2-yl 2-methylpropanoate (CID 156682382) is 2-(7-thiabicyclo[2.2.1]hept-5-en-2-yl)propan-2-yl 2-methylpropanoate.
What is the SMILES notation for 2-(7-thiabicyclo[2.2.1]hept-5-en-2-yl)propan-2-yl 2-methylpropanoate?
The canonical SMILES for 2-(7-thiabicyclo[2.2.1]hept-5-en-2-yl)propan-2-yl 2-methylpropanoate is CC(C)C(=O)OC(C)(C)C1CC2C=CC1S2.
What is the InChIKey of 2-(7-thiabicyclo[2.2.1]hept-5-en-2-yl)propan-2-yl 2-methylpropanoate?
The InChIKey is UWTFUQSMMFSDTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2S/c1-8(2)12(14)15-13(3,4)10-7-9-5-6-11(10)16-9/h5-6,8-11H,7H2,1-4H3.
What are the key properties of 2-(7-thiabicyclo[2.2.1]hept-5-en-2-yl)propan-2-yl 2-methylpropanoate?
2-(7-thiabicyclo[2.2.1]hept-5-en-2-yl)propan-2-yl 2-methylpropanoate has a molecular weight of 240.37 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-thiabicyclo[2.2.1]hept-5-en-2-yl)propan-2-yl 2-methylpropanoate is sourced from PubChem (CID 156682382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).