propan-2-yl 7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylate

C10H14O2S — CID 139998452

IUPACpropan-2-yl 7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCC(C)OC(=O)C1CC2C=CC1S2
InChIInChI=1S/C10H14O2S/c1-6(2)12-10(11)8-5-7-3-4-9(8)13-7/h3-4,6-9H,5H2,1-2H3
InChIKeyWAYBWRZRMJXKAR-UHFFFAOYSA-N
MW198.29 g/mol
LogP2.00
Rot. Bonds2

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

propan-2-yl 7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 139998452) has the molecular formula C10H14O2S and a molecular weight of 198.29 g/mol. Its IUPAC name is propan-2-yl 7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID139998452
Molecular FormulaC10H14O2S
Molecular Weight198.29 g/mol
Exact Mass198.07
IUPAC Namepropan-2-yl 7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCC(C)OC(=O)C1CC2C=CC1S2
InChIInChI=1S/C10H14O2S/c1-6(2)12-10(11)8-5-7-3-4-9(8)13-7/h3-4,6-9H,5H2,1-2H3
InChIKeyWAYBWRZRMJXKAR-UHFFFAOYSA-N
XLogP2.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.29
LogP ≤ 52.00
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 propan-2-yl 7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of propan-2-yl 7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 139998452) is propan-2-yl 7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for propan-2-yl 7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for propan-2-yl 7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylate is CC(C)OC(=O)C1CC2C=CC1S2.
What is the InChIKey of propan-2-yl 7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is WAYBWRZRMJXKAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O2S/c1-6(2)12-10(11)8-5-7-3-4-9(8)13-7/h3-4,6-9H,5H2,1-2H3.
What are the key properties of propan-2-yl 7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylate?
propan-2-yl 7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 198.29 g/mol, XLogP of 2.00, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 139998452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).