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

C11H16O2S — CID 139998372

IUPAC2-methylpropyl 7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCC(C)COC(=O)C1CC2C=CC1S2
InChIInChI=1S/C11H16O2S/c1-7(2)6-13-11(12)9-5-8-3-4-10(9)14-8/h3-4,7-10H,5-6H2,1-2H3
InChIKeyPRHHFKLPJHGWAV-UHFFFAOYSA-N
MW212.31 g/mol
LogP2.25
Rot. Bonds3

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

2-methylpropyl 7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 139998372) has the molecular formula C11H16O2S and a molecular weight of 212.31 g/mol. Its IUPAC name is 2-methylpropyl 7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID139998372
Molecular FormulaC11H16O2S
Molecular Weight212.31 g/mol
Exact Mass212.09
IUPAC Name2-methylpropyl 7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCC(C)COC(=O)C1CC2C=CC1S2
InChIInChI=1S/C11H16O2S/c1-7(2)6-13-11(12)9-5-8-3-4-10(9)14-8/h3-4,7-10H,5-6H2,1-2H3
InChIKeyPRHHFKLPJHGWAV-UHFFFAOYSA-N
XLogP2.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.31
LogP ≤ 52.25
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-methylpropyl 7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of 2-methylpropyl 7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 139998372) is 2-methylpropyl 7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for 2-methylpropyl 7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for 2-methylpropyl 7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylate is CC(C)COC(=O)C1CC2C=CC1S2.
What is the InChIKey of 2-methylpropyl 7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is PRHHFKLPJHGWAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2S/c1-7(2)6-13-11(12)9-5-8-3-4-10(9)14-8/h3-4,7-10H,5-6H2,1-2H3.
What are the key properties of 2-methylpropyl 7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylate?
2-methylpropyl 7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 212.31 g/mol, XLogP of 2.25, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 139998372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).