ethyl 2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate

C9H12O2S — CID 13122696

IUPACethyl 2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate
SMILESCCOC(=O)C1SC2C=CC1C2
InChIInChI=1S/C9H12O2S/c1-2-11-9(10)8-6-3-4-7(5-6)12-8/h3-4,6-8H,2,5H2,1H3
InChIKeyRAJQYSSDKNLDFW-UHFFFAOYSA-N
MW184.26 g/mol
LogP1.61
Rot. Bonds2

About ethyl 2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate

ethyl 2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate (PubChem CID 13122696) has the molecular formula C9H12O2S and a molecular weight of 184.26 g/mol. Its IUPAC name is ethyl 2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate
PubChem CID13122696
Molecular FormulaC9H12O2S
Molecular Weight184.26 g/mol
Exact Mass184.06
IUPAC Nameethyl 2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate
SMILESCCOC(=O)C1SC2C=CC1C2
InChIInChI=1S/C9H12O2S/c1-2-11-9(10)8-6-3-4-7(5-6)12-8/h3-4,6-8H,2,5H2,1H3
InChIKeyRAJQYSSDKNLDFW-UHFFFAOYSA-N
XLogP1.61
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.26
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

dimethyl (1S,4R)-7-thiabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 44351094
Dimethyl 7-thiabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 558725
methyl (1R,5S)-5-pentylsulfanylcyclohex-3-ene-1-carboxylate
CID 11010140
ethyl (1R,3R,4S)-2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate
CID 13122698
Ethyl 2-thiabicyclo[2.2.2]oct-5-ene-3-carboxylate
CID 13466891
3-Methylbut-2-enyl 2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate
CID 14002997
4-Methylpent-3-enyl 2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate
CID 14002999
Methyl 2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate
CID 14141693
Prop-2-enyl 2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate
CID 14660781
But-3-enyl 2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate
CID 14660784
Pent-4-enyl 2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate
CID 14660787
Hex-5-enyl 2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate
CID 14660790

Frequently Asked Questions

What is the IUPAC name of ethyl 2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate?
The IUPAC name of ethyl 2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate (CID 13122696) is ethyl 2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate.
What is the SMILES notation for ethyl 2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate?
The canonical SMILES for ethyl 2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate is CCOC(=O)C1SC2C=CC1C2.
What is the InChIKey of ethyl 2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate?
The InChIKey is RAJQYSSDKNLDFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2S/c1-2-11-9(10)8-6-3-4-7(5-6)12-8/h3-4,6-8H,2,5H2,1H3.
What are the key properties of ethyl 2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate?
ethyl 2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate has a molecular weight of 184.26 g/mol, XLogP of 1.61, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate is sourced from PubChem (CID 13122696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).