ethyl 6-thiabicyclo[3.2.1]octa-1(8),2,4-triene-8-carboxylate

C10H10O2S — CID 142647601

IUPACethyl 6-thiabicyclo[3.2.1]octa-1(8),2,4-triene-8-carboxylate
SMILESCCOC(=O)c1c2cccc1SC2
InChIInChI=1S/C10H10O2S/c1-2-12-10(11)9-7-4-3-5-8(9)13-6-7/h3-5H,2,6H2,1H3
InChIKeyBHKJTXCYQQKZSI-UHFFFAOYSA-N
MW194.25 g/mol
LogP2.47
Rot. Bonds2

About ethyl 6-thiabicyclo[3.2.1]octa-1(8),2,4-triene-8-carboxylate

ethyl 6-thiabicyclo[3.2.1]octa-1(8),2,4-triene-8-carboxylate (PubChem CID 142647601) has the molecular formula C10H10O2S and a molecular weight of 194.25 g/mol. Its IUPAC name is ethyl 6-thiabicyclo[3.2.1]octa-1(8),2,4-triene-8-carboxylate.

Molecular Properties

Compound Nameethyl 6-thiabicyclo[3.2.1]octa-1(8),2,4-triene-8-carboxylate
PubChem CID142647601
Molecular FormulaC10H10O2S
Molecular Weight194.25 g/mol
Exact Mass194.04
IUPAC Nameethyl 6-thiabicyclo[3.2.1]octa-1(8),2,4-triene-8-carboxylate
SMILESCCOC(=O)c1c2cccc1SC2
InChIInChI=1S/C10H10O2S/c1-2-12-10(11)9-7-4-3-5-8(9)13-6-7/h3-5H,2,6H2,1H3
InChIKeyBHKJTXCYQQKZSI-UHFFFAOYSA-N
XLogP2.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.25
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-thiabicyclo[3.2.1]octa-1(8),2,4-triene-8-carboxylate?
The IUPAC name of ethyl 6-thiabicyclo[3.2.1]octa-1(8),2,4-triene-8-carboxylate (CID 142647601) is ethyl 6-thiabicyclo[3.2.1]octa-1(8),2,4-triene-8-carboxylate.
What is the SMILES notation for ethyl 6-thiabicyclo[3.2.1]octa-1(8),2,4-triene-8-carboxylate?
The canonical SMILES for ethyl 6-thiabicyclo[3.2.1]octa-1(8),2,4-triene-8-carboxylate is CCOC(=O)c1c2cccc1SC2.
What is the InChIKey of ethyl 6-thiabicyclo[3.2.1]octa-1(8),2,4-triene-8-carboxylate?
The InChIKey is BHKJTXCYQQKZSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O2S/c1-2-12-10(11)9-7-4-3-5-8(9)13-6-7/h3-5H,2,6H2,1H3.
What are the key properties of ethyl 6-thiabicyclo[3.2.1]octa-1(8),2,4-triene-8-carboxylate?
ethyl 6-thiabicyclo[3.2.1]octa-1(8),2,4-triene-8-carboxylate has a molecular weight of 194.25 g/mol, XLogP of 2.47, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-thiabicyclo[3.2.1]octa-1(8),2,4-triene-8-carboxylate is sourced from PubChem (CID 142647601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).