ethyl 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate

C15H14O2S — CID 695057

IUPACethyl 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate
SMILESCCOC(=O)c1cc2c(s1)-c1ccccc1CC2
InChIInChI=1S/C15H14O2S/c1-2-17-15(16)13-9-11-8-7-10-5-3-4-6-12(10)14(11)18-13/h3-6,9H,2,7-8H2,1H3
InChIKeyVAEWXGXOYMXYFS-UHFFFAOYSA-N
MW258.34 g/mol
LogP3.69
Rot. Bonds2

About ethyl 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate

ethyl 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate (PubChem CID 695057) has the molecular formula C15H14O2S and a molecular weight of 258.34 g/mol. Its IUPAC name is ethyl 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate
PubChem CID695057
Molecular FormulaC15H14O2S
Molecular Weight258.34 g/mol
Exact Mass258.07
IUPAC Nameethyl 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate
SMILESCCOC(=O)c1cc2c(s1)-c1ccccc1CC2
InChIInChI=1S/C15H14O2S/c1-2-17-15(16)13-9-11-8-7-10-5-3-4-6-12(10)14(11)18-13/h3-6,9H,2,7-8H2,1H3
InChIKeyVAEWXGXOYMXYFS-UHFFFAOYSA-N
XLogP3.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate?
The IUPAC name of ethyl 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate (CID 695057) is ethyl 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate.
What is the SMILES notation for ethyl 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate?
The canonical SMILES for ethyl 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate is CCOC(=O)c1cc2c(s1)-c1ccccc1CC2.
What is the InChIKey of ethyl 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate?
The InChIKey is VAEWXGXOYMXYFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O2S/c1-2-17-15(16)13-9-11-8-7-10-5-3-4-6-12(10)14(11)18-13/h3-6,9H,2,7-8H2,1H3.
What are the key properties of ethyl 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate?
ethyl 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate has a molecular weight of 258.34 g/mol, XLogP of 3.69, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate is sourced from PubChem (CID 695057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).